Quantum-chemical DFT study of acid properties of thiols RSH and ligand power of their anions RS

The DFT calculations of electronic and geometry structure, dissociation energies of S-H and S-C bonds, and acid dissociation constants (p K a ) for ten RSH thiols were fulfilled. Calibration corrections to the calculated p K a DFT values, which allowed obtaining a good correspondence with experiment...

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Bibliographic Details
Published in:Russian journal of general chemistry 2010-09, Vol.80 (9), p.1800-1805
Main Authors: Panina, N. S., Davidovich, P. B., Belyaev, A. N.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
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Summary:The DFT calculations of electronic and geometry structure, dissociation energies of S-H and S-C bonds, and acid dissociation constants (p K a ) for ten RSH thiols were fulfilled. Calibration corrections to the calculated p K a DFT values, which allowed obtaining a good correspondence with experimental data were introduced. Donor power of thiolate anions RS- was estimated for the prediction of stability of their compounds with ions of d -elements.
ISSN:1070-3632
1608-3350
DOI:10.1134/S1070363210090148