Theoretical study on the bridging ability of oxygen and sulphur in vinyl cations

I. Csizmadia, Fernando Bernardi, Vittorio Lucchini, Giorgio Modena

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

A non-empirical SCF-MO investigation with split-valence basis sets was performed on C2H2OH+ and C2H 2SH+ cations. The four limiting structures corresponding to pyramidal and planar bridged ions and to s-cis- and strans-vinyl cations were fully optimized and interconnected through an energy surface. In both cases the planar bridged structure is on an energy maximum, whereas the other three structures correspond to stable conformations. The geometrical and electronic properties of the limiting structures are discussed as well as the interconversion processes among them.

Original languageEnglish
Pages (from-to)542-547
Number of pages6
JournalJournal of the Chemical Society, Perkin Transactions 2
Issue number5
DOIs
Publication statusPublished - 1977

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Sulfur
Cations
Oxygen
Interfacial energy
Electronic properties
Conformations
Ions

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Theoretical study on the bridging ability of oxygen and sulphur in vinyl cations. / Csizmadia, I.; Bernardi, Fernando; Lucchini, Vittorio; Modena, Giorgio.

In: Journal of the Chemical Society, Perkin Transactions 2, No. 5, 1977, p. 542-547.

Research output: Contribution to journalArticle

Csizmadia, I. ; Bernardi, Fernando ; Lucchini, Vittorio ; Modena, Giorgio. / Theoretical study on the bridging ability of oxygen and sulphur in vinyl cations. In: Journal of the Chemical Society, Perkin Transactions 2. 1977 ; No. 5. pp. 542-547.
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