Intramolecular hydrogen bond: Can it be part of the basis set of valence internal coordinates in normal mode analysis?

PANDEY, SARVESH KUMAR ; DAS, PRASANTA ; DAS, PUSPENDU K ; ARUNAN, ELANGANNAN ; MANOGARAN, SADASIVAM (2015) Intramolecular hydrogen bond: Can it be part of the basis set of valence internal coordinates in normal mode analysis? Journal of Chemical Sciences, 127 (6). pp. 1127-1134. ISSN 0974-3626

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Official URL: http://doi.org/10.1007/s12039-015-0866-2

Related URL: http://dx.doi.org/10.1007/s12039-015-0866-2

Abstract

It has been shown earlier[1] that the relaxed force constants (RFCs) could be used as a measure of bond strength only when the bonds form a part of the complete valence internal coordinates (VIC) basis. However, if the bond is not a part of the complete VIC basis, its RFC is not necessarily a measure of bond strength. Sometimes, it is possible to have a complete VIC basis that does not contain the intramolecular hydrogen bond (IMHB) as part of the basis. This means the RFC of IMHB is not necessarily a measure of bond strength. However, we know that IMHB is a weak bond and hence its RFC has to be a measure of bond strength. We resolve this problem of IMHB not being part of the complete basis by postulating ‘equivalent’ basis sets where IMHB is part of the basis at least in one of the equivalent sets of VIC. As long as a given IMHB appears in one of the equivalent complete VIC basis sets, its RFC could be used as a measure of bond strength parameter.

Item Type:Article
Source:Copyright of this article belongs to Springer Nature
Keywords:Hydrogen bond, intramolecular, relaxed force constant, normal mode analysis, bond strength parameter
ID Code:131057
Deposited On:02 Dec 2022 09:21
Last Modified:02 Dec 2022 09:21

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