Valence Bond Studies of Several Substituted Benzenes Ph--X(X=F,OH,NH2)

Abstract

Abstract: Bonded tableau unitary group approach (BTUGA)is applied to calculating and analyzing the phenomenon of electron delocalization in three substituted benzenes, C₆H₅F, C₆H₅OH and C₆H₅NH₂.Discussions to the valence bond descriptions of the above systems are presented, and the delocalization energies of the substituted groups are also calculated.The results show that there is a direct relationship between the percentage of the ionic structural weights and the delocalization energy, namely the more the ionic structural weights, the bigger the electron delocalization energy from the substituted group to the benzene..

Key words: Bonded tableau unitary group approach, Valence bond theory, Ab initio, Substituted benzene

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MO Yi-Rong, WU Wei, ZHANG Qian-Er. Valence Bond Studies of Several Substituted Benzenes Ph--X(X=F,OH,NH₂)[J]. Chem. J. Chinese Universities, 1994, 15(8): 1187.

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Valence Bond Studies of Several Substituted Benzenes Ph--X(X=F,OH,NH₂)

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