Premium
Analysis of the intermolecular interaction between CH 3 OCH 3 , CF 3 OCH 3 , CF 3 OCF 3 , and CH 4 : High level ab initio calculations
Author(s) -
Urata Shingo,
Tsuzuki Seiji,
Mikami Masuhiro,
Takada Akira,
Uchimaru Tadafumi,
Sekiya Akira
Publication year - 2002
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10118
Subject(s) - chemistry , interaction energy , intermolecular force , electronic correlation , ab initio , attraction , ab initio quantum chemistry methods , intermolecular interaction , crystallography , perturbation theory (quantum mechanics) , computational chemistry , physics , molecule , organic chemistry , linguistics , philosophy , quantum mechanics
The intermolecular interaction energies of the CH 3 OCH 3 CH 4 , CF 3 OCH 3 CH 4 , and CF 3 OCF 3 CH 4 systems were calculated by ab initio molecular orbital method with the electron correlation correction at the second order Møller–Plesset perturbation (MP2) method. The interaction energies of 10 orientations of complexes were calculated for each system. The largest interaction energies calculated for the three systems are −1.06, −0.70, and −0.80 kcal/mol, respectively. The inclusion of electron correlation increases the attraction significantly. It gains the attraction −1.47, −1.19, and −1.27 kcal/mol, respectively. The dispersion interaction is found to be the major source of the attraction in these systems. In the CH 3 OCH 3 CH 4 system, the electrostatic interaction (−0.34 kcal/mol) increases the attraction substantially, while the electrostatic energies in the other systems are not large. Fluorine substitution of the ether decreases the electrostatic interaction, and therefore, decreases the attraction. In addition the orientation dependence of the interaction energy is decreased by the substitution. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1472–1479, 2002