Molecular association in sodium, potassium, and cesium vapors at high temperatures.
Molecular association in Na, K and Cs vapors, noting existence of dimer and tetramer molecules
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The role of metal ions in chemical evolution - Polymerization of alanine and glycine in a cation-exchanged clay environment
The effect of the exchangeable cation on the condensation of glycine and alanine was investigated using a series of homoionic bentonites. A cycling procedure of drying, warming and wetting was employed. Peptide bond formation was observed, and the effectiveness of metal ions to catalyze the condensation was Cu(2+) greater than Ni(2) approximately equals Zn(2+) greater than Na(+). Glycine showed 6% of the monomer incorporated into oligomers with the largest detected being the pentamer. Alanine showed less peptide bond formation (a maximum of 2%) and only the dimer was observed.
Lawless, J. G.↗
Electronic spectra and photophysics of platinum(II) complexes with alpha-diimine ligands - Solid-state effects. I - Monomers and ligand pi dimers
Two types of emission behavior for Pt(II) complexes containing alpha-diimine ligands have been observed in dilute solution. If the complex also has weak field ligands such as chloride, ligand field (d-d) excited states become the lowest energy excited states. If only strong field ligands are present, a diimine 3(pi-pi/asterisk/) state becomes the lowest. In none of the cases studied did metal-to-ligand charge transfer excited state lie lowest.
Miskowski, Vincent M.↗
Product and rate determinations with chemically activated nucleotides in the presence of various prebiotic materials, including other mono- and polynucleotides
We are investigating the reactions of ImpN's in the presence of a number of prebiotically plausible materials, such as metal ions, phosphate, amines and other nucleotides and hope to learn more about the stability/reactivity of ImpN's in a prebiotic aqueous environment. We find that, in the presence of phosphate, ImpN's form substantial amounts of diphosphate nucleotides. These diphosphate nucleotides are not very good substrates for template directed reactions, but are chemically activated and are known to revert to the phosphoimidazolides in the presence of imidazole under solid state conditions. With respect to our studies of the oligomerization reaction, the determination of the dimerization rate constant of a specific ImpN (guanosine 5'-phospho 2 methylimidazolide) both in the absence and the presence of the template leads to the conclusion that at 37 C the dimerization is not template directed, although the subsequent polymerization steps are. In other words, this specific polynucleotide synthesizing system favors the elongation of oligonucleotides as compared with the formation of dimers and trimers. This favoring of the synthesis of long as opposed to short oligonucleotides may be regarded as a rudimentary example of natural selection at the molecular level.
Kanavarioti, A.↗
Calculated ground state potential surface and excitation energies for the copper trimer
In the context of their relevance to catalysis and to materials science problems, transition metals and transition metal (TM) compounds are currently of considerable interest, and studies have been conducted of the copper trimer, Cu3. The present investigation is concerned with a study of the ground state surface and several groups of excited states in order to improve the understanding of the spectroscopy of Cu3. Differences of the current study from previous investigations are related to an employment of larger basis sets and a more extensive electron correlation. This was done with the objective to obtain a more accurate definition of the ground state surface. Features of the bonding in the copper dimer are considered to obtain a basis for an understanding of the copper trimer. Attention is given to calculational details, the ground state surface, and calculated vertical excitation energies. The results of SCF/SDCI calculations are reported for portions of the ground surface, for two groups of excited states, and for the ionization potential of Cu3.
Walch, S. P.↗
Reactivity of pi-complexes of Ti, V, and Nb towards dithioacetic acid: Synthesis and structure of novel metal sulfur-containing complexes
In order to use sulfur-containing resources economically and with minimal environmental damage, it is important to understand the desulfurization processes. Hydrodesulfurization, for example, is carried out on the surface of a heterogeneous metal sulfide catalyst. Studies of simple, soluble inorganic systems provide information regarding the structure and reactivity of sulfur-containing compounds with metal complexes. Further, consistent with recent trends in materials chemistry, many model compounds warrant further study as catalyst precursors. The reactivity of low-valent organometallic sandwich pi-complexes toward dithiocarboxylic acids is described. For example, treatment of bisbenzene vanadium with CH3CSSH affords a divanadium tetrakis(dithioacetate) complex. The crystallographically determined V-V bond distance, 2.800(2), is nearly the same as the V-V bond distance in a V(mu-nu squared-S2)2V' unit in the mineral patonite (VS4)n. The stability of the V2S4 core in the dimer is demonstrated by evidence of V2S4(+) in the mass spectrum (70 eV, solid probe) of the vanadium dimer. Several other systems relevant to HDS catalysis are also discussed.
Duraj, Stan A.↗
Growth of Au on Ni(110): a BFS Modelling of Surface Alloy Phases
Recent experiments using scanning tunneling microscopy show evidence for the formation of surface alloys of otherwise immiscible metals. Such is the case for Au deposited in Ni(11), where experiments by Pleth Nielsen et al. indicate that at low Au coverage (less than 0.5 ML), Au atoms replace Ni atoms in the surface layer forming a surface alloy while the Ni atoms form islands on the surface. In this work, we present results of a theoretical modeling of this phenomenon using the recently developed BFS method for alloys. We provide results of an extensive analysis of the growth process which strongly support the conclusions drawn from the experiment; at very low coverages, there is tendency for dimer formation on the overlayer, which later exchange positions with Ni atoms in the surface layer, thus accounting for the large number of substituted dimers. Ni island formations as well as other alternative short range order patterns are discussed.
Bozzolo, Guillermo↗
Growth of Au on Ni(110): A Semiempirical Modeling of Surface Alloy Phases
Recent experiments using scanning tunneling microscopy show evidence for the formation of surface alloys of otherwise immiscible metals. Such is the case for Au deposited in Ni(110), where experiments by Pleth Nielsen el al.indicate that at low Au coverage (less than 0. 5 ML), Au atoms replace Ni atoms in the surface layer forming a surface alloy while the Ni atoms form islands on the surface. In this paper, we present results of a theoretical modeling of this phenomenon using the recently developed Bozzolo-Ferrante-Smith method for alloys. We provide results of an extensive analysis of the growth process that strongly support the conclusions drawn from the experiment: at very low coverages, there is a tendency for dimer formation on the overlayer, which later exchange positions with Ni atoms in the surface layer, thus accounting for the large number of substituted dimers. Ni island formation as well as other alternative short-range-order patterns are discussed.
Bozzolo, Guillermo↗
Growth of Multi-Walled Carbon Nanotubes by Injection CVD Using Cyclopentadienyliron Dicarbonyl Dimer and Cyclooctatetraene Iron Tricarbonyl
Preferential oriented multiwalled carbon nanotubes were prepared by the injection chemical vapor deposition (CVD) method using either cyclopentadienyliron dicarbonyl dimer or cycloctatetraene iron tricarbonyl as the iron catalyst source. The catalyst precursors were dissolved in toluene as the carrier solvent for the injections. The concentration of the catalyst was found to influence both the growth of the nanotubes as well as the amount of iron in the deposited material. As deposited the multiwalled carbon nanotubes contained as little as 2.8% iron by weight. The material was deposited onto tantalum foil and fused silica substrates. The nanotubes were characterized by scanning electron microscopy, transmission electron microscopy, Raman spectroscopy and thermogravimetric analysis. This synthetic route provides a simple and scalable method to deposit MWNTs with a low defect density, low metal content and preferred orientation.
Harris, Jerry D.↗
From Bench Top to Market: Growth of Multi-Walled Carbon Nanotubes by Injection CVD Using Fe Organometallics - Production of a Commercial Reactor
Preferential oriented multiwalled carbon nanotubes were prepared by the injection chemical vapor deposition (CVD) method using either cyclopentadienyliron dicarbonyl dimer or cyclooctatetraene iron tricarbonyl as the iron catalyst source. The catalyst precursors were dissolved in toluene as the carrier solvent for the injections. The concentration of the catalyst was found to influence both the growth (i.e., MWNT orientation) of the nanotubes, as well as the amount of iron in the deposited material. As deposited, the multiwalled carbon nanotubes contained as little as 2.8% iron by weight. The material was deposited onto tantalum foil and fused silica substrates. The nanotubes were characterized by scanning electron microscopy, transmission electron microscopy, Raman spectroscopy and thermogravimetric analysis. This synthetic route provides a simple and scalable method to deposit MWNTs with a low defect density, low metal content and a preferred orientation. Subsequently, a small start-up was founded to commercialize the deposition equipment. The contrast between the research and entrepreneurial environments will be discussed.
Rowsell, J.↗
Measuring Thermodynamic Properties of Metals and Alloys With Knudsen Effusion Mass Spectrometry
This report reviews Knudsen effusion mass spectrometry (KEMS) as it relates to thermodynamic measurements of metals and alloys. First, general aspects are reviewed, with emphasis on the Knudsen-cell vapor source and molecular beam formation, and mass spectrometry issues germane to this type of instrument are discussed briefly. The relationship between the vapor pressure inside the effusion cell and the measured ion intensity is the key to KEMS and is derived in detail. Then common methods used to determine thermodynamic quantities with KEMS are discussed. Enthalpies of vaporization, the fundamental measurement, are determined from the variation of relative partial pressure with temperature using the second-law method or by calculating a free energy of formation and subtracting the entropy contribution using the third-law method. For single-cell KEMS instruments, measurements can be used to determine the partial Gibbs free energy if the sensitivity factor remains constant over multiple experiments. The ion-current ratio method and dimer-monomer method are also viable in some systems. For a multiple-cell KEMS instrument, activities are obtained by direct comparison with a suitable component reference state or a secondary standard. Internal checks for correct instrument operation and general procedural guidelines also are discussed. Finally, general comments are made about future directions in measuring alloy thermodynamics with KEMS.
Copland, Evan H.↗
Condensation of activated diguanylates on a Poly/C/ template
The metal-ion catalysis of the oligomerization of activated diguanylate isomers on a polycytidylic acid template is studied in an investigation of possible early prebiotic polynucleotide replication mechanisms. The 5'-imidazolides of diguanylates linked 2' to 5' or 3' to 5' were reacted with polyC in a 1-methylimidazole or a 2,6-lutidine buffer in the presence of a Zn(+2) or a Pb(+2) catalyst, and reaction products were determined by paper chromatography, paper electrophoresis and liquid chromatography. In the lutidine buffer, the presence of both the Zn(+2) catalyst and the polyC template is found to result in the production of 3'-5' linked oligomers with up to 10 diguanylate units, and from diguanylates in the presence of the monomer. In the reactions conducted in the 1-methylimidazole buffer, the addition of Pb(+2) is found to lead to less marked increases in oligomerization in the presence of template, with approximately equal proportions of 2'-5' and 3'-5' oligomers formed from the 2'-5' substrate and mainly 3'-5' bonds from the 3'-5' linked dimer.
Lohrmann, R.↗