MOPAC Analysis on the Structure of Metal Halides

Takuya Hatao; Mami Karasawa; Masashi Hatanaka; Kazuo Ohta; Harunobu Komatsu; Yutaka Tachikawa; Tsuneo Hagiwara; Susumu Mizuuchi; Youichi Ihori; Masahiro Hojo; Tomoyuki Hase

doi:10.14827/jccj1999.11.85

Takuya Hatao, Mami Karasawa, Masashi Hatanaka, Kazuo Ohta, Harunobu Komatsu, Yutaka Tachikawa, Tsuneo Hagiwara, Susumu Mizuuchi, Youichi Ihori, Masahiro Hojo, Tomoyuki Hase

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JOURNAL FREE ACCESS

1999 Volume 11 Issue 2 Pages 85-92

DOI https://doi.org/10.14827/jccj1999.11.85

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Abstract

We have been performing the analysis of organic reactions using MOPAC in order to evaluate its usefulness. On the course of the study, two stable structures with different length of MgCl bond for Grignard reagents, CH₃MgCl, were obtained by MNDO-PM3. AM1, PM3 and MNDO-d Hamiltonians in MOPAC were used for the evaluation of another metal halides, MXn, comparing with experimental and ab initio calculation results. PM3 calculation results showed two stable structures with different M-X bond length for several metal halides.

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