This item still needs to be validated !
ITEM METADATA RECORD
Title: STRUCTURE AND CONFORMATION OF CHLOROSULFONYLISOCYANATE AND CYCLOPROPYLISOCYANATE
Authors: Nguyen, Minh Tho ×
HAJNAL, MR
VANQUICKENBORNE, LG
HA, TK
STOHNER, J #
Issue Date: 1993
Publisher: ROYAL SOC CHEMISTRY
Series Title: Journal of the Chemical Society. Faraday transactions vol:89 issue:14 pages:2381-2384
Conference: date:SWISS FED INST TECHNOL,PHYS CHEM LAB,CH-8092 ZURICH,SWITZERLAND
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.
ISSN: 0956-5000
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

Files in This Item:

There are no files associated with this item.

Request a copy

 




All items in Lirias are protected by copyright, with all rights reserved.

© Web of science