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Electronic structure of the disilenyl radical anion
Author(s) -
Schoeller Wolfgang W.,
Busch Thilo
Publication year - 1994
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610070506
Subject(s) - chemistry , silylene , ion , crystallography , ab initio , fragmentation (computing) , natural bond orbital , computational chemistry , molecular geometry , energy minimization , density functional theory , molecule , silicon , organic chemistry , computer science , operating system
According to quantum chemical calculations, the anion radical of disilene adopts a syn ‐ or anti ‐pyramidal geometry. The former is not a stable entity on the electronic hypersurface and it decreases further in energy by rotation of the Si–Si bond. Energy optimization of various structural alternatives reveals for the anion radical an Si–Si bond slightly longer than a single bond. The anti geometry prefers a C 2 h geometry whereas the syn geometry resembles a silylene coupled with a silylene radical anion. The fragmentation of disilene into two silylene units is less exothermic for the neutral species than for the anion (radical), as examined by the ab initio calculations.