An ab initio Study of Atomic Interactions in Monosubstituted Benzenes

摘要

Molecules of monosubstituted benzenes XC_6H_5 (X=F,Cl,Br,OH,NH_2,CH_3,CH_2CH_3) 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 distribu- tion in such molecules should not be attributed to the capability of the lone electron pairs of the heteroatoms in these substituents for p,pi conjugation with the pi-electron system of the molecule.