Theoretical Study on Secondary Chemical Bond in Organo-metallic Compounds(Ⅴ) Study on Formation of Secondary Chemical Bond by Molecular Mechanics Method

Abstract

Abstract: In this paper, the steric energies of the following molecule pairs are discussed and compared by means of the molecular mechanics method, (1) cis- and trans-: ClHgCHCHCl(Ⅰ), ClHgCHCHHgCl(Ⅱ), ClCHCHCl(Ⅲ). The energy orders are E_cis-Ⅰ < E_trans-Ⅰ, E_cis-Ⅱ> E_trans-Ⅱ, E_cis-Ⅲ > E_trans-Ⅲ; (2) o^- and m^-: C₆H₄HgCl₂(Ⅳ), C₆H₄Hg₂Cl₂(Ⅴ), C₆H₄Cl₂(Ⅵ), the energy orders are E_o-Ⅳ < E_m-Ⅳ, E_m-Ⅴ > E_o-Ⅴ, E_o-Ⅵ > E_m-Ⅵ. From the energy barriers of internal rotations of the following molecules, Cl_Hg_CH₂_CH₂_Y, Y=_CN(Ⅶ), _C₆H₅(ⅩⅠ), the energies of cis-molecules(Ⅶ, ⅩⅠ), are lower than those of trans-ones. The energies would be increased when we changed _Hg_Cl into _Cl or _CN. From above calculation, we concluded that there are secondary chemical bonds in such an organo-metallic compounds as _cis-Ⅰ, _o-Ⅳ, Ⅶa, ⅩⅠa. The formation of secondary bond can decrease the molecules energies.

Key words: Secondary bond, Molecular mechanics, Organomercurial compound

CLC Number:

O613.13

TrendMD:

JIANG Ping, SHI Jing, SUN Hong-Wei, YUAN Man-Xue, LAI Cheng-Ming . Theoretical Study on Secondary Chemical Bond in Organo-metallic Compounds(Ⅴ) Study on Formation of Secondary Chemical Bond by Molecular Mechanics Method[J]. Chem. J. Chinese Universities, 2001, 22(1): 55.

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Theoretical Study on Secondary Chemical Bond in Organo-metallic Compounds(Ⅴ) Study on Formation of Secondary Chemical Bond by Molecular Mechanics Method

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