|Title:||Structure and conformation of chlorosulfonylisocyanate and cyclopropylisocyanate|
|Authors :||Nguyen, Minh Tho|
Hajnal, Marie Rose
Vanquickenborne, L. G
|Published in :||Journal of the Chemical Society, Faraday Transactions|
|Publisher / Ed. Institution :||Royal Society of Chemistry|
|License (according to publishing contract) :||Licence according to publishing contract|
|Type of review:||Not specified|
|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|
|Appears in Collections:||Publikationen Life Sciences und Facility Management|
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