Spin-Philicity and Spin-Donicity of Substituted Carbenes, Silylenes, Germylenes, and Stannylenes

Julianna Oláh, Frank De Proft, Tamás Veszprémi, Paul Geerlings

Research output: Contribution to journalArticle

61 Citations (Scopus)

Abstract

Spin potential, spin hardness, spin-philicity, and spin-donicity indices have been extensively studied on a large set of carbenes, silylenes, germylenes, and stannylenes at the B3LYP/6-31G(d) level. The effect of the substituents and that of the central atom have been investigated. The sum of the spin potentials calculated in the singlet and triplet states correlates excellently with the vertical singlet-triplet energy gap. A very good quadratic relationship between the spin-philicity and spin-donicity indices and the vertical singlet-triplet energy gaps is obtained. The analogy of the spin-philicity and spin-donicity indices with the electrophilicity index is discussed in detail.

Original languageEnglish
Pages (from-to)490-499
Number of pages10
JournalJournal of Physical Chemistry A
Volume108
Issue number3
DOIs
Publication statusPublished - Jan 22 2004

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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