The equilibrium conformation of ethyl isocyanate revisited

Miklös Feher, T. Pasinszki, T. Veszprémi

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

The equilibrium conformation of ethyl isocyanate was reinvestigated by molecular orbital calculations using second-order Moller-Plessett perturbation theory and a 6-31G** basis set. It was shown that the inclusion of electron correlation is of crucial importance in the prediction of the equilibrium structure for this molecule. According to the calculations, there are two stable conformers, the gauche and the trans, of which the gauche has lower energy. The cis form does not correspond to a local energy minimum. A new interpretation for the experimental microwave spectra is suggested. The known infrared spectrum was also assigned using frequency calculations.

Original languageEnglish
Pages (from-to)1500-1502
Number of pages3
JournalJournal of the American Chemical Society
Volume115
Issue number4
Publication statusPublished - 1993

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Microwaves
Conformations
Electrons
Electron correlations
Orbital calculations
Molecular orbitals
Infrared radiation
Molecules
ethyl isocyanate

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

The equilibrium conformation of ethyl isocyanate revisited. / Feher, Miklös; Pasinszki, T.; Veszprémi, T.

In: Journal of the American Chemical Society, Vol. 115, No. 4, 1993, p. 1500-1502.

Research output: Contribution to journalArticle

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