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21.
Anatoli Korkin Mikhail Glukhovtsev Paul von Ragu Schleyer 《International journal of quantum chemistry》1993,46(1):137-144
Silicon analogs of aromatic monocyclic ions, (SiH) ( 4 ), (SiH) ( 5 ), and (SiH) ( 6 ) have been studied ab initio at MP 2(full)/6-31G *. The D3h structure of Si3H3+ is the global minimum, whereas other two ions are nonplanar. The D2d structure of (SiH) is less folded than the carbon analog and possesses a higher stabilization energy. Stabilization energies for the monocharged ions are diminished with respect to the corresponding carbons © 1993 John Wiley & Sons, Inc. 相似文献
22.
We report microscopic calculations of free energies and entropies for intramolecular electron transfer reactions. The calculation algorithm combines the atomistic geometry and charge distribution of a molecular solute obtained from quantum calculations with the microscopic polarization response of a polar solvent expressed in terms of its polarization structure factors. The procedure is tested on a donor–acceptor complex in which ruthenium donor and cobalt acceptor sites are linked by a four-proline polypeptide. The reorganization energies and reaction energy gaps are calculated as a function of temperature by using structure factors obtained from our analytical procedure and from computer simulations. Good agreement between two procedures and with direct computer simulations of the reorganization energy is achieved. The microscopic algorithm is compared to the dielectric continuum calculations. We found that the strong dependence of the reorganization energy on the solvent refractive index predicted by continuum models is not supported by the microscopic theory. Also, the reorganization and overall solvation entropies are substantially larger in the microscopic theory compared to continuum models. 相似文献
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Victoria Volkis Elena Smolensky Anatoli Lisovskii Moris S. Eisen 《Journal of polymer science. Part A, Polymer chemistry》2005,43(19):4505-4516
The effect of solvents (toluene, dichloromethane, and hexane) was studied on the polymerization of propylene with the octahedral complexes bis(trimethylsilyl)benzamidinate titanium dichloride(a), bis(acetylacetonate) titanium dichloride(b), and bis(diethylamino) titanium di‐2‐(diphenylphosphanylamino)pyridine as catalytic precursors and methylalumoxane as the cocatalyst. For comparison, the polymerization was also performed in plain liquid propylene without the addition of any solvent. The obtained polymers were fractionated by refluxing hexane. The activity of the complexes and the molecular weights and tacticities of the whole polymers and their different fractions were the studied parameters. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 43: 4505–4516, 2005 相似文献
25.
Anatoli L. Poznyak Valeri I. Pavlovski 《Angewandte Chemie (International ed. in English)》1988,27(6):789-796
Three types of photochemical reaction of coordination compounds are well-known and have often been discussed: redox reactions, substitutions, and isomerizations. Less well known is a fourth type of reaction, which occurs fairly frequently: reaction of the ligands themselves. It is the purpose of this article to fill the corresponding gap in the photochemical literature and to summarize our current knowledge of such reactions and of their mechanisms and possible applications. 相似文献
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We consider the unbinding of a directed polymer in a random media from a wall in d=1+1 dimensions and a simple one-dimensional model for DNA unzipping. Using the replica trick we show that the restricted partition functions of these problems are identical up to an overall normalization factor. Our finding gives an example of a generalization of the stochastic matrix form decomposition to disordered systems, a method which allows us to reduce the dimensionality of the problem. The equivalence between the two problems, for example, allows us to derive the probability distribution for finding the directed polymer a distance z from the wall. We discuss implications of these results for the related Kardar-Parisi-Zhang equation and the asymmetric exclusion process. 相似文献
28.
Bogdan A 《The journal of physical chemistry. B》2006,110(25):12205-12206
This letter presents experimental results obtained with a differential scanning calorimeter (DSC), which indicate that glassy water can be produced reversibly within slowly cooling diluted H2SO4/H2O drops. 相似文献
29.
Stahs Pripotnev Apollinaire Tsopmo James K. Friel Anatoli Ianoul 《Journal of Raman spectroscopy : JRS》2011,42(12):2105-2111
UV resonance Raman spectroscopic study of six short proline‐containing peptides with antioxidant activity isolated from human breast milk was performed. The amide II′ proline spectroscopic band was used to estimate relative cis trans isomerization state of proline amide bonds in the different peptides. Antioxidant activity of the peptides was determined using 1,1‐diphenyl‐2‐picryl‐hydrazyl (DPPH) assay and linoleic acid emulsion assay. Although no clear correlation between the amide II′p position and antioxidant activity of the peptides was observed, they both were found to be sensitive to the presence and/or relative position of proline and tyrosine residues in the peptide. Copyright © 2011 John Wiley & Sons, Ltd. 相似文献
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