An ab initio study of atomic interactions in monosubstituted benzenes

被引：0
|
作者：
V. P. Feshin
E. V. Feshina
机构：
[1] Russian Academy of Sciences,Institute of Technical Chemistry, Ural Branch
来源：
Russian Journal of General Chemistry | 2006年 / 76卷
关键词：
General Chemistry; Molecular Orbital; High Occupied Molecular Orbital; Atomic Orbital; Lone Electron Pair;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Molecules of monosubstituted benzenes XC6H5 (X = F, Cl, Br, OH, NH2, CH3, CH2CH3) were studied by the RHF/6-311G(d) method with full geometry optimization. Analysis of the molecular orbitals and contributions made to them by atomic orbitals, and also of the populations of the valence p orbitals of atoms in substituents X directly bonded to the aromatic ring showed that the features of the electron distribution in such molecules should not be attributed to the capability of the lone electron pairs of the heteroatoms in these substituents for p,π conjugation with the π-electron system of the molecule.
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页码：1769 / 1773
页数：4
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