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Ab Initio Studies of Electron Acceptor–Donor Interactions with Blue‐ and Red‐Shifted Hydrogen Bonds
Author(s) -
Rodziewicz Pawel,
Rutkowski Konstantin S.,
Melikova Sonia M.,
Koll Aleksander
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200500047
Subject(s) - chemistry , natural bond orbital , ab initio , basis set , intermolecular force , ab initio quantum chemistry methods , dipole , hydrogen bond , computational chemistry , perturbation theory (quantum mechanics) , interaction energy , molecular physics , atomic physics , molecule , density functional theory , physics , quantum mechanics , organic chemistry
The features of blue‐ and red‐shifted electron acceptor–donor ( ACH/B) hydrogen bonds have been compared by using quantum chemical calculations. The geometry, the interaction energy and the vibrational frequencies of both blue‐ (ACH=F 3 CH, Cl 3 CH with B=FCD 3 ) and red‐shifted (ACH=F 3 CH, Cl 3 CH with B=NH 3 and ACH=CH 3 CCH with B=FCD 3 , NH 3 ) complexes were obtained by using ab initio MP2(Full)/6‐31+G(d,p) calculations with the a priori basis‐set superposition error (BSSE) correction method. One‐dimensional potential energy and dipole moment functions of the dimensionless normal coordinate Q 1 , corresponding to the CH stretching mode of ACH, have been compared for both types of complexes. Contributions of separate components of the interaction energy to the frequency shift and the effect of electron charge transfer were examined for a set of intermolecular distances by using the symmetry‐adapted perturbation theory (SAPT) approach and natural bond orbitals (NBO) population analysis.