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

Pandey, Sarvesh Kumar and Das, Prasanta and Das, Puspendu K and Arunan, Elangannan and Manogaran, Sadasivam (2015) Intramolecular hydrogen bond: Can it be part of the basis set of valence internal coordinates in normal mode analysis? In: JOURNAL OF CHEMICAL SCIENCES, 127 (6). pp. 1127-1134.

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Abstract

It has been shown earlier1] 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:	Journal Article
Publication:	JOURNAL OF CHEMICAL SCIENCES
Publisher:	INDIAN ACAD SCIENCES
Additional Information:	Copy right for this article belongs to the INDIAN ACAD SCIENCES, C V RAMAN AVENUE, SADASHIVANAGAR, P B #8005, BANGALORE 560 080, INDIA
Keywords:	Hydrogen bond; intramolecular; relaxed force constant; normal mode analysis; bond strength parameter
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	30 Sep 2015 07:14
Last Modified:	30 Sep 2015 07:14
URI:	http://eprints.iisc.ac.in/id/eprint/52488

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