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Theoretical investigation of hydrogen bonding in lactonitrile–water complexes
Author(s) -
Rivelino Roberto,
Canuto Sylvio
Publication year - 2005
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.20535
Subject(s) - chemistry , binding energy , hydrogen bond , basis set , zero point energy , perturbation theory (quantum mechanics) , computational chemistry , density functional theory , superposition principle , hydrogen , crystallography , atomic physics , molecule , physics , quantum mechanics , organic chemistry
Abstract Møller‐Plesset perturbation and density functional theories were applied to study the relative strength of the H‐bonds formed in different sites (OH, CN, and CH) of lactonitrile with water. Three lactonitrile–water complexes (termed I, II, and III) were located. Then structures, binding energies, and changes in their vibrational frequencies were calculated using the MP2 method and the B3PW91 functional with the 6‐311++G(2df,2p) basis set. The binding energies were corrected for the basis set superposition errors and zero‐point vibration energies. At the MP2 level the corrected binding energy of the most strongly bonded Complex I was calculated to be 6.5 kcal/mol, whereas it is only 2.9 kcal/mol for the Complex II. The CH…O hydrogen‐bonded Complex III was found to have a very small binding energy between 1.5 and 2 kcal/mol. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005