Silylenes

A unifieid picture of their stability, acid-base and spin properties, nucleophilicity, and electrophilicity via computational and conceptual density functional theory

Julianna Olá, T. Veszprémi, Frank De Proft, Paul Geerlings

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

Conceptual DFT gives sharp definitions for many long-known, but rather vaguely defined chemical concepts. In this study DFT-based reactivity indices are applied to silylenes in order to elucidate the relationships among their properties: stability, acid-base, and spin properties, nucleophilicity and electrophilicity. On the basis of a detailed, comparative analysis of previously published data, it is shown that the properties of simple silylenes can be tuned by varying one single factor, the π-electron donating ability of the substituents of the silicon atom leading to well-characterized and systematic changes in the stability/reactivity pattern of the molecule. In order to test the model a series of new compounds are studied: including CH3SiR (where R = CH3, NH2, OH and SH), Si(Si(CH 3)3)2, Si(CF3)2 and benzo-, pyrido-, pyridazo-, and pyrimido-anellated1,3,2λ2- diazasiloles.

Original languageEnglish
Pages (from-to)10815-10823
Number of pages9
JournalJournal of Physical Chemistry A
Volume111
Issue number42
DOIs
Publication statusPublished - Oct 25 2007

Fingerprint

Discrete Fourier transforms
Density functional theory
density functional theory
acids
Acids
Silicon
reactivity
Atoms
Molecules
Electrons
methylidyne
silicon
atoms
molecules
electrons

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Silylenes : A unifieid picture of their stability, acid-base and spin properties, nucleophilicity, and electrophilicity via computational and conceptual density functional theory. / Olá, Julianna; Veszprémi, T.; De Proft, Frank; Geerlings, Paul.

In: Journal of Physical Chemistry A, Vol. 111, No. 42, 25.10.2007, p. 10815-10823.

Research output: Contribution to journalArticle

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