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Theoretical studies on the binding models of tetramethylammonium with phenol: Cation‐π and hydrogen‐bond interactions
Author(s) -
Jiang Yanke,
Wu Jun,
Zou Jianwei,
Lu Yunxiang,
Hu Guixiang,
Yu Qingsen
Publication year - 2008
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.21625
Subject(s) - tetramethylammonium , phenol , chemistry , binding energy , furan , hydrogen bond , perturbation theory (quantum mechanics) , density functional theory , computational chemistry , imidazole , interaction energy , stereochemistry , molecule , ion , organic chemistry , quantum mechanics , physics
A series of computations on the tetramethylammonium (TMA)‐phenol system were carried out with density functional theory (DFT) and Möller‐Plesset second order perturbation (MP2) methods at level of 6‐31+G**. The optimized structures obtained by the MP2 method are different from that obtained by the DFT method because of the influence of dispersion forces. Electron correlation contributes over 50% of total binding energy, and its influence on TMA–phenol system is similar to TMA–furan (50%) system, whereas much more significant than that in the TMA–imidazole (20%). Four different configurations for the TMA–phenol complex have been located. The interconverting barriers among the four binding models are less than 1 kcal/mol, significantly lower than those for the complex NH4 + ‐phenol. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
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