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Ab initio study of n ‐tetrasilane cation and anion radicals as models of doped linear polysilanes
Author(s) -
Yamaguchi Yoichi
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)62:4<393::aid-qua7>3.0.co;2-r
Subject(s) - chemistry , radical , ab initio , ion , molecule , silicon , computational chemistry , ab initio quantum chemistry methods , molecular orbital , doping , radical ion , organic chemistry , materials science , optoelectronics
The geometric and electronic structures of n ‐tetrasilane cation and anion radicals as models of doped linear polysilanes are studied theoretically using an ab initio molecular orbital method at the UMP2/6–31 + G( d, p ) level of calculations. It is found that the trans ‐conformations in these molecules are the most stable structures in each ground state and that the energy differences between the cis ‐ and trans ‐conformations are 3 kcal/mol for the cation radical and 11 kcal/mol for the anion radical. There exists no stable gauche ‐conformation in these molecules in contrast to neutral n ‐tetrasilane. It seems that the weakening of the central silicon‐silicon bond on doping is connected to the concentration of the charge distributions on central silicon atoms with the change from trans ‐ to cis ‐conformations in both n ‐tetrasilane cation and anion radicals. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62 : 393–401, 1997