New generation of dialkylsilylenes with stabilities comparable to diaminosilylenes: A theoretical study

Mohammad R. Momeni, Farnaz A. Shakib, Zahra Azizi

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

A new family of dialkylsilylenes is introduced which enjoys the stabilizing effect of α-cyclopropyl substituents. The singlet and triplet states of acyclic and saturated/unsaturated cyclic dicyclopropylsilylenes are fully optimized using MP2/6-31G(d) and B3LYP/6-31+G(d) levels. Their higher ΔES-T values compared to the corresponding analogues which possess isopropyl groups instead of cyclopropyl represents the stabilizing interaction of the occupied Walsh orbital of the cyclopropyls with the vacant p-orbital of the silylene center. Appropriate isodesmic reactions clearly show that the stabilizing effect of this interaction on the singlet state is much more considerable than the corresponding triplet state. Cyclopropyls can serve as good sites for bulky substitution and, hence, provide steric protection for silylene.

Original languageEnglish (US)
Pages (from-to)10550-10555
Number of pages6
JournalJournal of Physical Chemistry A
Volume115
Issue number38
DOIs
StatePublished - Sep 29 2011

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