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Acta Chimica Sinica ›› 1997, Vol. 55 ›› Issue (5): 440-447. Previous Articles Next Articles
Original Articles
贡雪东;肖鹤鸣;BASTIAAN VAN DE GRAA
发布日期:
Gong Xuedong;XIAO HEMING;BASTIAAN VAN DE GRAA
Published:
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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
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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