Theoretical prediction of vertical transition energies of diaminosilylenes and aminosubstituted disilenes

Masae Takahashi, Mitsuo Kira, Kenkichi Sakamoto, Thomas Müller, Yitzhak Apeloig

研究成果: Article査読

24 被引用数 (Scopus)

抄録

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-Pr2N)2Si: (λmax 439 nm at 77 K), could be assigned to an Si-Si bonded dimer with an unusually long Si-Si distance of 2.472 Å, and the isomeric amino-bridged cyclic dimer could be discarded.

本文言語English
ページ(範囲)1536-1541
ページ数6
ジャーナルJournal of Computational Chemistry
22
13
DOI
出版ステータスPublished - 2001 10月
外部発表はい

ASJC Scopus subject areas

  • 化学 (全般)
  • 計算数学

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