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Theoretical prediction of vertical transition energies of diaminosilylenes and aminosubstituted disilenes
Author(s) -
Takahashi Masae,
Kira Mitsuo,
Sakamoto Kenkichi,
Müller Thomas,
Apeloig Yitzhak
Publication year - 2001
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.1106
Subject(s) - dimer , ab initio , chemistry , computational chemistry , density functional theory , transition state , ab initio quantum chemistry methods , computation , molecular physics , atomic physics , crystallography , physics , molecule , mathematics , catalysis , organic chemistry , algorithm
Vertical electronic transition energies of diaminosilylenes and their dimers (disilenes and nitrogen‐bridged) were investigated by ab initio and density functional calculations. A good linear correlation was found between the observed UV transition energies of various silylenes and disilenes and those of model compounds calculated using the CIS and TD–DFT methods. On the basis of these computations the experimental UV absorption maximum observed for the dimer of ( i ‐Pr 2 N) 2 Si: (λ max 439 nm at 77 K), could be assigned to an SiSi bonded dimer with an unusually long SiSi distance of 2.472 Å, and the isomeric amino‐bridged cyclic dimer could be discarded. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1536–1541, 2001