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


Autoria(s): Pandey, Sarvesh Kumar; Das, Prasanta; Das, Puspendu K; Arunan, Elangannan; Manogaran, Sadasivam
Data(s)

2015

Resumo

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.

Formato

application/pdf

Identificador

http://eprints.iisc.ernet.in/52488/1/Jou_of_Che_Sci_127-6_1127_2015.pdf

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.

Publicador

INDIAN ACAD SCIENCES

Relação

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

http://eprints.iisc.ernet.in/52488/

Palavras-Chave #Inorganic & Physical Chemistry
Tipo

Journal Article

PeerReviewed