Theoretical prediction of vertical transition energies of diaminosilylenes and aminosubstituted disilenes

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

Research output: Contribution to journalArticlepeer-review

24 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)1536-1541
Number of pages6
JournalJournal of Computational Chemistry
Volume22
Issue number13
DOIs
Publication statusPublished - 2001 Oct
Externally publishedYes

Keywords

  • CIS
  • Disilenes
  • Quantum mechanical calculations
  • Silylenes
  • TD-DFT
  • UV spectra

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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