Theoretical Study on Secondary Bond in Organo-metallic Compound (Ⅱ)--Secondary Bonding Between Conjugated Bond of Benzene Ring and Hg

Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (7): 1044.

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Theoretical Study on Secondary Bond in Organo-metallic Compound (Ⅱ)--Secondary Bonding Between Conjugated Bond of Benzene Ring and Hg

LAI Cheng-Ming, TANG Jun, YUAN Man-Xue, LUO Hui-Hong

Department of Chemistry, Nankai University, Tianjin 300071

Received:1994-06-17 Revised:1994-12-14 Online:1995-07-24 Published:1995-07-24

Abstract

Abstract: According to the experimental material, by Kiefer et al., in order to further discuss the speciality of chemical bond in molecule 3-(p-methoxyphenyl )-2-methyl-2-methoxypropyl mercuric chloride, we have used molecular mechanics method to study the conformation and MNDO semi-empirical molecular orbital method to calculate the electronic structure. The results indicate that in this molecule there is a secondary bonding which consists of conjugated π orbital of benzene ring with the empty 6p_xorbital of Hg atom.

Key words: Secondary bonding, Molecular mechanics, MNDO

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LAI Cheng-Ming, TANG Jun, YUAN Man-Xue, LUO Hui-Hong . Theoretical Study on Secondary Bond in Organo-metallic Compound (Ⅱ)--Secondary Bonding Between Conjugated Bond of Benzene Ring and Hg[J]. Chem. J. Chinese Universities, 1995, 16(7): 1044.

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Theoretical Study on Secondary Bond in Organo-metallic Compound (Ⅱ)--Secondary Bonding Between Conjugated Bond of Benzene Ring and Hg

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