Title: Structure and conformation of chlorosulfonylisocyanate and cyclopropylisocyanate
Authors : Nguyen, Minh Tho
Hajnal, Marie Rose
Vanquickenborne, L. G
Ha, Tae-Kyu
Stohner, Jürgen
Published in : Journal of the Chemical Society, Faraday Transactions
Volume(Issue) : 89
Issue : 14
Pages : 2381
Pages to: 2384
Publisher / Ed. Institution : Royal Society of Chemistry
Issue Date: 1993
License (according to publishing contract) : Licence according to publishing contract
Type of review: Not specified
Language : English
Subject (DDC) : 540: Chemistry
Abstract: Ab initio molecular orbital calculations were carried out to determine the structure and conformation of chlorosulfonylisocyanate and cyclopropylisocyanate. Geometrical parameters and harmonic vibrational wavenumbers calculated at the MP2/6-31G(d,p) level showed that while chlorosulfonylisocyanate has only a gauche equilibrium structure, cyclopropylisocyanate exhibits two stable conformations. The rotational barriers are rather small. These theoretical results contribute to a clarification of available experimental results. Rotational constants and vibrational wavenumbers have also been analysed.
Departement: Life Sciences und Facility Management
Publication type: Article in scientific Journal
DOI : 10.1039/FT9938902381
ISSN: 1463-9076
URI: https://digitalcollection.zhaw.ch/handle/11475/4441
Appears in Collections:Publikationen Life Sciences und Facility Management

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