AM1 study of photoelectron spectra. |
| |
Authors: | V. K. Turchaninov G. V. Dolgushin M. Yu. Dmitrichenko L. I. Larina |
| |
Affiliation: | (1) Irkutsk Institute of Organic Chemistry, Siberian Branch of the Russian Academy of Sciences, 1 ui. Favorskogo, 664033 Irkutsk, Russian Federation |
| |
Abstract: | The -orbital structure of the monomeric form of the 2,2,4,6-tetrachloro-2,2-dihydro-1,5,2-diazaphosphorinine has been studied by photoelectron spectroscopy and using quantum-chemical calculations by the semiempirical AM1 method. It has been concluded that the electronic and energy characteristics of four higher -MOs (frontier and three next orbitals) of this compound may be interpreted in terms of semipolar bonds formed by three atoms (C, P, and N). For describing two low-lying -MOs of the 4,5-phosphorine studied, it is necessary to take into account the --interaction.For Part 8, see Ref. 1.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 827–831, April, 1996. |
| |
Keywords: | photoelectron spectrum semiempirical quantum-chemical calculations 1,5,2-diazaphosphorinine |
本文献已被 SpringerLink 等数据库收录! |
|