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OH stretching force constant in associated methanol species and the cooperativity effect
Author(s) -
Shivaglal M. C.,
Singh Surjit
Publication year - 1989
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560360203
Subject(s) - chemistry , cooperativity , lone pair , molecule , formamide , hydrogen bond , acceptor , electron acceptor , pyridine , methanol , acetonitrile , crystallography , photochemistry , organic chemistry , biochemistry , physics , condensed matter physics
Abstract The effect of molecular interaction on the OH stretching force constant of methanol (MeOH) is reported for its associated species. The various electron donors (D) and acceptors (A) considered include organic molecules such as methanol, dimethylether, acetone, acetonitrile, dimethyl formamide, pyridine, and ions such as F − , Cl − , Li + , and H + . The variation in the OH stretching force constant of MeOH…D species on interaction with the electron acceptor such as in the species is explained on the basis of the cooperativity effect. ( CE ). The effect is discussed in terms of the relationship CE = (Δ F / F ) × 100, where Δ F is the reduction is force constant of the hydrogen‐bonded OH stretching mode of the associated methanol species MeOH…D when the lone pair electrons on oxygen of the methanol molecule are involved in hydrogen bonding with A, and F is the hydrogen‐bonded OH stretching force constant of the species when the lone pair electrons are free. The cooperativity effect ( CE ) is found to increase with increasing electron acceptor and electron donor capacities of A and D. The calculated force constants are compared with the experimental results.