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DOE OSTI2015

A lincRNA connected to cell mortality and epigenetically-silenced in most common human cancers

Immortality is an essential characteristic of human carcinoma cells. We recently developed an efficient, reproducible method that immortalizes human mammary epithelial cells (HMEC) in the absence of gross genomic changes by targeting 2 critical senescence barriers. Consistent transcriptomic changes associated with immortality were identified using microarray analysis of isogenic normal finite pre-stasis, abnormal finite post-stasis, and immortal HMECs from 4 individuals. A total of 277 genes consistently changed in cells that transitioned from post-stasis to immortal. Gene ontology analysis of affected genes revealed biological processes significantly altered in the immortalization process. These immortalization-associated changes showed striking similarity to the gene expression changes seen in The Cancer Genome Atlas (TCGA) clinical breast cancer data. The most dramatic change in gene expression seen during the immortalization step was the downregulation of an unnamed, incompletely annotated transcript that we called MORT, for mortality, since its expression was closely associated with the mortal, finite lifespan phenotype. We show here that MORT (ZNF667-AS1) is expressed in all normal finite lifespan human cells examined to date and is lost in immortalized HMEC. MORT gene silencing at the mortal/immortal boundary was due to DNA hypermethylation of its CpG island promoter. This epigenetic silencing is also seen in human breast cancer cell lines and in a majority of human breast tumor tissues. The functional importance of DNA hypermethylation in MORT gene silencing is supported by the ability of 5-aza-2'- deoxycytidine to reactivate MORT expression. Analysis of TCGA data revealed deregulation of MORT expression due to DNA hypermethylation in 15 out of the 17 most common human cancers. In conclusion, the epigenetic silencing of MORT in a large majority of the common human cancers suggests a potential fundamental role in cellular immortalization during human carcinogenesis.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

A Review of Coastal Fog Microphysics During C-FOG

The goal of this paper is to provide an overview the coastal fog microphysical measurements and to evaluate microphysical parameterizations based on the C-FOG (Toward Improving Coastal Fog Prediction) field project. C-FOG is designed to advance understanding of liquid fog formation, development, and dissipation over coastal environments to improve fog predictability and monitoring. The project took place in Eastern Canada (Nova Scotia, NS and Newfoundland, NL) coastlines and open water environments during August-October of 2018 where environmental conditions play an important role for late season’s fog formation. Visibility (Vis), wind speed (Uh), and turbulence along coastlines are the most critical weather- related parameters affecting marine transportation and aviation. In the analysis, microphysical observations are summarized first and then they are, together with 3D wind components, used for fog intensity (visibility) evaluation. Results suggest that detailed microphysical observations collected at the supersites and aboard Research Vessel (RV) Hugh R. Sharp are useful to develop microphysical parameterizations. The fog life cycle and turbulence kinetic energy dissipation rate were strongly related to each other. The magnitude of 3D wind fluctuations was higher during the formation and dissipation stages. An array of cutting-edge instruments used for data collection provided new insight into the variability and intensity of fog (visibility) and microphysics. It is concluded that further improvements in microphysical observations and parameterizations are needed to improve fog predictability of NWP (Numerical Weather Prediction) models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Using Data Science Tools to Reveal and Understand Subtle Relationships of Inhibitor Structure in Frontal Ring-Opening Metathesis Polymerization

The rate of frontal ring-opening metathesis polymerization (FROMP) using the Grubbs generation II catalyst is impacted by both the concentration and choice of monomers and inhibitors, usually organophosphorus derivatives. Herein we report a data-science-driven workflow to evaluate how these factors impact both the rate of FROMP and how long the formulation of the mixture is stable (pot life). Using this workflow, we built a classification model using a single-node decision tree to determine how a simple phosphine structural descriptor (V bur-near ) can bin long versus short pot life. Additionally, we applied a nonlinear kernel ridge regression model to predict how the inhibitor and selection/concentration of comonomers impact the FROMP rate. Furthermore, the analysis provides selection criteria for material network structures that span from highly cross-linked thermosets to non-cross-linked thermoplastics as well as degradable and nondegradable materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

City of Phoenix - Energize Phoenix Program

Energize Phoenix (EPHX) was designed as an ambitious, large-scale, three-year pilot program to provide energy efficiency upgrades in buildings, along Phoenix’s new Light Rail Corridor – part of a federal effort to reduce energy consumption and stimulate job growth, while simultaneously reducing the country’s carbon footprint and promoting a shift towards a green economy. The program was created through a 2010 competitive grant awarded to the City of Phoenix who managed the program in partnership with Arizona State University (ASU), the state’s largest university, and Arizona Public Service (APS), the state’s largest electricity provider. The U.S. Department of Energy (DOE) Better Buildings Neighborhood Program (BBNP) and the American Recovery and Reinvestment Act (ARRA) of 2009 provided $25M in funding for the EPHX program. The Light Rail Corridor runs through the heart of downtown Phoenix, making most high-rise and smaller commercial buildings eligible to participate in the EPHX program, along with a diverse mix of single and multi-family residential buildings. To ensure maximum impact and deeper market penetration, Energize Phoenix was subdivided into three unique parts: i. commercial rebate program, ii. commercial financing program, and iii. residential program Each component was managed by the City of Phoenix in partnership with APS. Phoenix was fortunate to partner with APS, which already operated robust commercial and residential rebate programs within its service territory. Phoenix tapped into the existing utility contractor network, provided specific training to over 100 contracting firms, and leveraged the APS rebate program structure (energy efficiency funding) to launch the EPHX commercial and residential rebate programs. The commercial finance program was coordinated and managed through a contract with National Bank of Arizona, NBAZ, which also provided project capital leveraging EPHX finance funds. Working in unison, approved contractors jointly produced more than 161,000 labor hours in pursuit of EPHX goals over the life of the project. Labor hours were spread among electricians, heating, ventilating and air-conditioning (HVAC) technicians, marketing professionals, engineers, sales, and administrative support staff across the approved contractor workforce. Program participants received both the utility rebate along with the EPHX rebate, and depending on project size and utility rebate structure some projects resulted in low to no-cost upgrades for customers. Phoenix also partnered with ASU, a grant sub-recipient, to leverage the institution’s expertise in research and data analysis. In this partnership, ASU accepted marketing responsibilities for the grant and partnered with DRA Communications (DRA), a Phoenix-based marketing firm, to create and communicate the message out to the marketplace. The EPHX program has completed its energy upgrade activities. A review of the work completed by ASU revealed that the EPHX program substantially exceeded the program’s stated goals by retrofitting/upgrading over 33 million sq ft of commercial space (30 million sq ft goal exceeded by 11%) and 2,014 residential units (1,700 unit goal exceeded by 18%) along the Light Rail Corridor. The program helped stimulate economic growth by adding $31million to the local economy and enhanced an already robust energy efficiency contractor network. This contractor network will continue to promote utility energy incentives to sustain energy efficiency upgrade activities in the future. Finally, EPHX helped reduce participants annual energy consumption by 135 million kilowatt-hour (kWh) translating into over $12.5 million of annual energy cost avoidance for the community. This also resulted in projected payback period of 4.5 years for total investment by all parties and reduced greenhouse gas emissions by over 95,000 metric tons of carbon dioxide equivalent (CO2e).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2018

Energy Harvesting RMSA Field Test

Sandia National Laboratories (SNL) is investigating photovoltaic (PV) cell configurations, integrating them with the battery-operated Remotely Monitored Sealing Array (RMSA), and testing and evaluating performance for enhanced battery life under various environmental conditions at the K-Area Material Storage (KAMS) facility at the Savannah River Site (SRS). Unattended safeguards equipment (e.g. seals) incorporates many low-power electronic circuits, which are often powered by expensive and environmentally toxic lithium batteries. These batteries must periodically be replaced, adding a radiological hazard for both safeguards inspectors and operators. An extended field test of these prototype PV energy harvesting (EH) RMSAs at an operational nuclear facility will give additional data and allow for an analysis of this technology in a variety of realistic conditions, which will be documented in a final report. RMSAs are used for this testing, but SNL envisions energy harvesting technology may be applicable to other safeguards equipment.

25 ENERGY STORAGE↗

DOE OSTI2018

Energy Harvesting RMSA Field Test

14 SOLAR ENERGY↗

DOE OSTI2019

Energy Harvesting Remotely Monitored Sealing Array (RMSA) (Field Test Annual Report)

Sandia National Laboratories (SNL) is investigating photovoltaic (PV) cell configurations, integrating them with the battery-operated Remotely Monitored Sealing Array (RMSA), and testing and evaluating performance for enhanced battery life under various lighting conditions at a facility at the Savannah River Site (SRS) or Savannah River National Laboratory (SRNL). Unattended safeguards equipment (e.g. seals) incorporates many low-power electronic circuits, which are often powered by expensive and environmentally toxic lithium batteries. These batteries must periodically be replaced, adding a radiological hazard for both safeguards inspectors and operators. An extended field test of these prototype PV energy harvesting (EH) RMSAs at an operational nuclear facility will give additional data and allow for an analysis of this technology in a variety of realistic conditions, which will be documented in a final report. RMSAs are used for this testing, but SNL envisions energy harvesting technology may be applicable to additional safeguards equipment.

14 SOLAR ENERGY↗

NASA NTRS1998

WSR-88D Cell Trends

This report documents the Applied Meteorology Unit's evaluation of the Cell Trends display as a tool for radar operators to use in their evaluation of storm cell strength. The objective of the evaluation is to assess the utility of the WSR-88D graphical Cell Trends display for local radar cell interpretation in support of the 45th Weather Squadron (45 WS), Spaceflight Meteorology Group (SMG), and National Weather Service (NWS) Melbourne (MLB) operational requirements. The analysis procedure was to identify each cell and track the maximum reflectivity, height of maximum reflectivity, storm top, storm base, hail and severe hail probability, cell-based Vertically Integrated Liquid (VIL) and core aspect ratio using WATADS Build 9.0 cell trends information. One problem noted in the analysis phase was that the Storm Cell Identification and Tracking (SCIT) algorithm had a difficult time tracking the small cells associated with the Florida weather regimes. The analysis indicated numerous occasions when a cell track would end or an existing cell would be give a new ID in the middle of its life cycle. This investigation has found that most cells, which produce hail or microburst events, have discernable Cell Trends signatures. Forecasters should monitor the PUP's Cell Trends display for cells that show rapid (1 scan) changes in both the heights of maximum reflectivity and cell-based VIEL. It is important to note that this a very limited data set (four case days). Fifty-two storm cells were analyzed during those four days. The above mentioned t=ds, increase in the two cell attributes for hail events and decrease in the two cell attributes for wind events were noted in most of the cells. The probability of detection was 88% for both events. The False Alarm Rate (FAR) was a 36% for hail events and a respectable 25% for microburst events. In addition the Heidke Skill Score (HSS) is 0.65 for hail events and 0.67 for microburst events. For random forecast the HSS is 0 and that a perfect score is 1.

Wheeler, Mark M.↗

NASA NTRS2004

Probabilistic Assessment of a CMC Turbine Vane

In order to demonstrate the advanced CMC technology under development within the Ultra Efficient Engine Technology (UEET) program, it has been planned to fabricate, test and analyze an all CMC turbine vane made of a SiC/SiC composite material. The objective was to utilize a 5-II Satin Weave SiC/CVI SiC/ and MI SiC matrix material that was developed in-house under the Enabling Propulsion Materials (EPM) program, to design and fabricate a stator vane that can endure successfully 1000 hours of engine service conditions operation. The design requirements for the vane are to be able to withstand a maximum of 2400 F within the substrate and the hot surface temperature of 2700 F with the aid of an in-house developed Environmental/Thermal Barrier Coating (EBC/TBC) system. The vane will be tested in a High Pressure Burner Rig at NASA Glenn Research Center facility. This rig is capable of simulating the engine service environment. The present paper focuses on a probabilistic assessment of the vane. The material stress/strain relationship shows a bilinear behavior with a distinct knee corresponding to what is often termed as first matrix cracking strength. This is a critical life limiting consideration for these materials. The vane is therefore designed such that the maximum stresses are within this limit so that the structure is never subjected to loads beyond the first matrix cracking strength. Any violation of this design requirement is considered as failure. Probabilistic analysis is performed in order to determine the probability of failure based on this assumption. In the analysis, material properties, strength, and pressures are considered random variables. The variations in properties and strength are based on the actual experimental data generated in house. The mean values for the pressures on the upper surface and the lower surface are known but their distributions are unknown. In the present analysis the pressures are considered normally distributed with a nominal variation. Temperature profile on the vane is obtained by performing a CFD analysis and is assumed to be deterministic.

Murthy, Pappu L. N.↗

NASA NTRS2005

Space Shuttle Transportation (Roll-Out) Loads Diagnostics

The Space Transportation System (STS) consists of three primary components; an Orbiter Vehicle, an External Fuel Tank, and two Solid Rocket Boosters. The Orbiter Vehicle and Solid Rocket Boosters are reusable components, and as such, they are susceptible to durability issues. Recently, the fatigue load spectra for these components have been updated to include load histories acquired during the rollout phase of the STS processing for flight. Using traditional program life assessment techniques, the incorporation of these "rollout" loads produced unacceptable life estimates for certain Orbiter structural members. As a result, the Space Shuttle System Engineering and Integration Office has initiated a program to re-assess the method used for developing the "rollout" loads and performing the life assessments. In the fall of 2003 a set of tests were preformed to provide information to either validate existing load spectra estimation techniques or generate new load spectra estimation methods. Acceleration and strain data were collected from two rollouts of a partial-stack configuration of the Space Shuttle. The partial stack configuration consists of two Solid Rocket Boosters tied together at the upper External Tank attachment locations mounted on the Mobile Launch Platform carried by a Crawler Transporter (CT). In the current analysis, the data collected from this test is examined for consistency in speed, surface condition effects, and the characterization of the forcing function. It is observed that the speed of the CT is relatively stable. The dynamic response acceleration of the partial-stack is slightly sensitive to the surface condition of the road used for transport, and the dynamic response acceleration of the partial-stack generally increases as the transport speed increases. However, the speed sensitivity is dependent on the measurement location. Finally, the character of the forcing function is narrow-banded with the primary drivers being harmonics of two CT speed dependent excitations. One source is an excitation due to the CT treads striking the road surface, and the second is unknown.

Elliott, Kenny B.↗

NASA NTRS2012

ALSSAT Version 6.0

Advanced Life Support Sizing Analysis Tool (ALSSAT) at the time of this reporting has been updated to version 6.0. A previous version was described in Tool for Sizing Analysis of the Advanced Life Support System (MSC- 23506), NASA Tech Briefs, Vol. 29, No. 12 (December 2005), page 43. To recapitulate: ALSSAT is a computer program for sizing and analyzing designs of environmental-control and life-support systems for spacecraft and surface habitats to be involved in exploration of Mars and the Moon. Of particular interest for analysis by ALSSAT are conceptual designs of advanced life-support (ALS) subsystems that utilize physicochemical and biological processes to recycle air and water and process human wastes to reduce the need of resource resupply. ALSSAT is a means of investigating combinations of such subsystems technologies featuring various alternative conceptual designs and thereby assisting in determining which combination is most cost-effective. ALSSAT version 6.0 has been improved over previous versions in several respects, including the following additions: an interface for reading sizing data from an ALS database, computational models of a redundant regenerative CO2 and Moisture Removal Amine Swing Beds (CAMRAS) for CO2 removal, upgrade of the Temperature & Humidity Control's Common Cabin Air Assembly to a detailed sizing model, and upgrade of the Food-management subsystem.

Yeh, Hue-Hsia↗

NASA NTRS2012

Elastic Plastic Fracture Analysis of an Aluminum COPV Liner

Onboard any space-launch vehicle, composite over-wrapped pressure vessels (COPVs) may be utilized by propulsion or environmental control systems. The failure of a COPV has the potential to be catastrophic, resulting in the loss of vehicle, crew or mission. The latest COPV designs have reduced the wall-thickness of the metallic liner to the point where the material strains plastically during operation. At this time, the only method to determine the damage tolerance lifetime (safe-life) of a plastically responding metallic liner is through full-scale COPV testing. Conducting tests costs substantially more and can be far more time consuming than performing an analysis. As a result of this cost, there is a need to establish a qualifying process through the use of a crack growth analysis tool. This paper will discuss fracture analyses of plastically responding metallic liners in COPVs. Uni-axial strain tests have been completed on laboratory specimens to collect elastic-plastic crack growth data. This data has been modeled with the crack growth analysis tool, NASGRO 6.20 to predict the response of laboratory specimens and subsequently the complexity of a COPV.

Forth, Scott↗

DOE OSTI2020

Carrier-assisted One-pot Sample Preparation for Targeted Proteomics Analysis of Small Numbers of Human Cells

Protein analysis of small numbers of human cells is primarily achieved by targeted proteomics with antibody-based immunoassays, which have inherent limitations (e.g., low multiplex and unavailability of antibodies for new proteins). Mass spectrometry (MS)-based targeted proteomics has emerged as an alternative because it is antibody-free, high multiplex, and has high specificity and quantitation accuracy. Recent advances in MS instrumentation make MS-based targeted proteomics possible for multiplexed quantification of highly abundant proteins in single cells. However, there is a technical challenge for effective processing of single cells with minimal sample loss for MS analysis. To address this issue, we have recently developed a convenient protein carrier-assisted one-pot sample preparation coupled with liquid chromatography (LC) - selected reaction monitoring (SRM) termed cLC-SRM for targeted proteomics analysis of small numbers of human cells. This method capitalizes on using the combined excessive exogenous protein as a carrier and low-volume one-pot processing to greatly reduce surface adsorption losses as well as high-specificity LC-SRM to effectively address the increased dynamic concentration range due to the addition of exogeneous carrier protein. Its utility has been demonstrated by accurate quantification of most moderately abundant proteins in small numbers of cells (e.g., 10-100 cells) and highly abundant proteins in single cells. The easy-to-implement features and no need for specific devices make this method readily accessible to most proteomics laboratories. In this study, we have provided a detailed protocol for cLC-SRM analysis of small numbers of human cells including cell sorting, cell lysis and digestion, LC-SRM analysis, and data analysis. Further improvements in detection sensitivity and sample throughput are needed towards targeted single-cell proteomics analysis. We anticipate that cLC-SRM will be broadly applied to biomedical research and systems biology with the potential of facilitating precision medicine.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

Rechargeability and economic aspects of alkaline zinc-manganese dioxide cells for electrical storage and load leveling

Batteries based on manganese dioxide (MnO2) cathodes are good candidates for grid-scale electrical energy storage, as MnO2 is low-cost, relatively energy dense, safe, water-compatible, and non-toxic. Alkaline Zn-MnO2 cells, if cycled at reduced depth of discharge (DOD), have been found to achieve substantial cycle life with battery costs projected to be in the range of $100 to 150 per kWh (delivered). Commercialization of rechargeable Zn-MnO2 batteries has in the past been hampered due to poor cycle life. In view of this, the work reported here focuses on the long-term rechargeability of prismatic MnO2 cathodes at reduced DOD when exposed to the effects of Zn anodes and with no additives or specialty materials. Over 3000 cycles is shown to be obtainable at 10% DOD with energy efficiency >80%. The causes of capacity fade during long-term cycling are also investigated and appear to be mainly due to the formation of irreversible manganese oxides in the cathode. Analysis of the data indicates that capacity loss is rapid in the first 250 cycles, followed by a regime of stability that can last for thousands of cycles. A model has been developed that captures the behavior of the cells investigated using measured state of charge (SOC) data as input. An approximate economic analysis is also presented to evaluate the economic viability of Zn-MnO2 batteries based on the experiments reported here. (C) 2014 Elsevier B.V. All rights reserved.

Ingale, ND↗

DOE OSTI2024

Lightning Characteristics Associated With Storm Modes Observed During RELAMPAGO

Global satellite studies show a maximum in deep convection and lightning downstream of the Andes in subtropical South America. The Remote sensing of Electrification, Lightning, And Mesoscale/microscale Processes with Adaptive Ground Observations (RELAMPAGO) field campaign was designed to investigate the physical processes that contribute to the rapid development of deep convection and mesoscale convective systems (MCSs) in Argentina. A lightning mapping array (LMA) was deployed to Argentina as part of RELAMPAGO to collect lightning observations from extreme storms in the region. This study combines lightning data from the LMA and the Geostationary Lightning Mapper onboard GOES-16 with 1-km gridded radar data to examine the electrical characteristics of a variety of convective storms throughout their life cycle observed during RELAMPAGO. Results from the full campaign show 48% of flashes are associated with deep convection that occurs along the eastern edge of the Sierras de Córdoba (SDC) overnight. These flashes are 65 km 2 smaller on average compared to stratiform flashes, which occur most frequently 50–100 km east of the SDC in the early morning hours, consistent with the upscale growth of MCSs off the terrain. Analysis of the 13–14 December MCS shows that sharp increases in flash rates correspond to deep and wide convective cores that have high graupel and hail mass, 35-dBZ volume, and ice water path. This work validates previous satellite studies of lightning in the region, but also provides higher spatial and temporal resolution information across the convective life cycle that has not been available in previous studies.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Lighting System Control Data to Improve Design and Operation: Tunable Lighting System Data from NICU Patient Rooms

The advancement of LED and controls technology, computing capacity, and software provides new opportunities for researchers and designers to work together to further optimize spaces for occupant benefit. Here, lighting system control data from five neonatal intensive care unit patient rooms was collected over a 25-week monitoring period and analyzed to better understand occupant response to a tunable lighting system with automatic transitions throughout the day. Lighting systems are very rarely refined after installation based on actual use. Objective data detailing how the lighting system is used by the actual occupants highlights the opportunities for optimization after installation and provides insight for improving the next design. As use of the data becomes more commonplace, it can be leveraged for design recommendations. The collection of the data required no additional cost beyond the time for examining the data. The analysis revealed several clear opportunities for improvement, including adjustments to the default control setting at night, re-labeling of the control stations, and adjustments to the nighttime fade rate. The patient room occupants were active users of the different zones, dimming options, and manual overrides made available by the lighting system.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Lung, Laryngeal and Other Respiratory Cancer Incidence among Japanese Atomic Bomb Survivors: An Updated Analysis from 1958 through 2009

The Life Span Study (LSS) of Japanese atomic bomb survivors is comprised of a large, population-based cohort offering one of the best opportunities to study the relationship between exposure to radiation and incidence of respiratory cancers. Risks of lung, laryngeal and other cancers of the respiratory system were evaluated among 105,444 LSS subjects followed from 1958 to 2009. During this period, we identified 2,446 lung, 180 laryngeal and 115 other respiratory (trachea, mediastinum and other ill-defined sites) first primary incident cancer cases. Ten additional years of follow-up, improved radiation dose estimates, revised smoking data, and updated migration information were then used to investigate the joint effects of radiation and smoking using Poisson regression methods. For nonsmokers, the sexaveraged excess relative risk per Gy (ERR/Gy) for lung cancer (at age 70 after radiation exposure at age 30) was estimated as 0.81 (95% CI: 0.51, 1.18) with a female-to-male ratio of 2.83. There was no evidence of curvature in the radiation dose-response relationship overall or by sex. Lung cancer risks increased with pack-years of smoking and decreased with time since quitting smoking at any level of radiation exposure. Similar to the previously reported study, which followed cohort members through 1999, the ERR/Gy for lung cancer was significantly higher for low-to-moderate smokers than for heavy smokers, with little evidence of any radiation-associated excess risk in heavy smokers. Of 2,446 lung cancer cases, 113 (5%) could be attributed to radiation exposure. Of the 1,165 lung cancer cases occurring among smokers, 886 (76%) could be attributed to smoking. While there was little evidence of a radiation effect for laryngeal cancer, a nonsignificantly elevated risk of other respiratory cancers was observed. However, significant smoking effects were observed for both laryngeal (ERR per 50 pack-years ¼ 23.57; 95% CI: 8.44, 71.05) and other respiratory cancers (ERR per 50 pack-years¼1.21; 95% CI: 0.10, 3.25)

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

Thiourea-Derived Chelating Ligands and Their Organometallic Compounds: Investigations into Their Anticancer Activity

Thiones have been investigated as ligands in metal complexes with catalytic and biological activity. We report the synthesis, characterization, and biological evaluation of a series of MII/III complexes of the general formulae [M II (cym)(L)Cl]X (cym = η 6 -p-cymene) or [M III (Cp*)(L)Cl]X (Cp* = η 5 -pentamethylcyclopentadienyl), where X = Cl - or PF 6 - , and L represents heterocyclic derivatives of thiourea. The thiones feature a benzyl-triazolyl pendant and they act as bidentate ligands via N,S-coordination to the metal centers. Several derivatives have been investigated by single-crystal X-ray diffraction analysis. NMR investigations showed a counterion-dependent shift of several protons due to the interaction with the counterions. These NMR investigations were complemented with X-ray diffraction analysis data and the effects of different counterions on the secondary coordination sphere were also investigated by DFT calculations. In biological studies, the Ir benzimidazole derivative was found to accumulate in the cytoplasm and it was the most cytotoxic derivative investigated.

60 APPLIED LIFE SCIENCES↗