Chattaraj, Pratim K. ; Schleyer, Paul V. R. (1994) An ab initio study resulting in a greater understanding of the HSAB principle Journal of the American Chemical Society, 116 (3). pp. 1067-1071. ISSN 0002-7863
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Official URL: http://pubs.acs.org/doi/abs/10.1021/ja00082a031
Related URL: http://dx.doi.org/10.1021/ja00082a031
Abstract
The quantitative applicability of the hard-soft acid-base (HSAB) principle has been tested. Complexes of HF and Ag+ with several bases (HF, HCl, HBr, H2O, H2S, H2Se, NH3, PH3, and AsH3) have been studied at the HF, MP2, and QCISD(T) levels with 6-311+G** basis sets. Ab initio pseudopotential calculations have been performed for the molecules containing heavier elements, viz., Br, Se, As, and Ag+. For the hard acid HF, the HSAB principle has been found to be valid even at the HF level. Correlation is important for soft-soft interactions. The maximum hardness principle has been found to be valid for reactions of HF. Reaction of hard acids like H+, Li+, and Na+ have also been studied at the MP2/6-311+G** Level. Out of 45 reaction which are not in conformity with the HSAB priniciple.
Item Type: | Article |
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Source: | Copyright of this article belongs to American Chemical Society. |
ID Code: | 71251 |
Deposited On: | 24 Nov 2011 08:35 |
Last Modified: | 24 Nov 2011 08:35 |
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