Sarvesh Kumar Pandey
Articles written in Journal of Chemical Sciences
Volume 127 Issue 6 June 2015 pp 1127-1134 Regular Articles
Intramolecular hydrogen bond: Can it be part of the basis set of valence internal coordinates in normal mode analysis?
Sarvesh Kumar Pandey Prasanta Das Puspendu K Das Elangannan Arunan Sadasivam Manogaran
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.
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