The optimization and application of DEHPHI Molecular Mechanics force for organic conjugated system

Acta Chimica Sinica ›› 1997, Vol. 55 ›› Issue (5): 440-447. Previous Articles Next Articles

Original Articles

DELPHI有机共轭体系MM力场的优化和应用

贡雪东;肖鹤鸣;BASTIAAN VAN DE GRAA

南京理工大学化学系;LABORATORY OF CHEMISTRY AND CATALYSIS, D

发布日期:1997-05-15

The optimization and application of DEHPHI Molecular Mechanics force for organic conjugated system

Gong Xuedong;XIAO HEMING;BASTIAAN VAN DE GRAA

Published:1997-05-15

Abstract

DELPHI Molecular Mechanics (MM) force field for organic conjugated hydrocarbons has been optimized with self-consistent HMO (SC-HMO) method that is first suggested by us. The molecular geometries, heats of formation, dipole moments and IR frequencies of 101 conjugated compounds with various types have been calculated by means of the optimized force field and parameters. The obtained results are comparable to that calculated by MM3 method.

Key words: INFRARED SPECTROPHOTOMETRY, FORMATION HEAT, DIPOLE MOMENTS, GEOMETRICAL ISOMERISM, MOLECULAR MECHANICS

CLC Number:

O641

Cite this article

Gong Xuedong;XIAO HEMING;BASTIAAN VAN DE GRAA. The optimization and application of DEHPHI Molecular Mechanics force for organic conjugated system[J]. Acta Chimica Sinica, 1997, 55(5): 440-447.

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DELPHI有机共轭体系MM力场的优化和应用

The optimization and application of DEHPHI Molecular Mechanics force for organic conjugated system

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