Structure and conformation of chlorosulfonylisocyanate and cyclopropylisocyanate

Nguyen, Minh Tho; Hajnal, Marie Rose; Vanquickenborne, L. G; Ha, Tae-Kyu; Stohner, Jürgen

doi:10.1039/FT9938902381

Publication type:	Article in scientific journal
Type of review:	Peer review (publication)
Title:	Structure and conformation of chlorosulfonylisocyanate and cyclopropylisocyanate
Authors:	Nguyen, Minh Tho Hajnal, Marie Rose Vanquickenborne, L. G Ha, Tae-Kyu Stohner, Jürgen
DOI:	10.1039/FT9938902381
Published in:	Journal of the Chemical Society, Faraday Transactions
Volume(Issue):	89
Issue:	14
Page(s):	2381
Pages to:	2384
Issue Date:	1993
Publisher / Ed. Institution:	Royal Society of Chemistry
ISSN:	0956-5000 1364-5455
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.
URI:	https://digitalcollection.zhaw.ch/handle/11475/4441
Fulltext version:	Published version
License (according to publishing contract):	Licence according to publishing contract
Departement:	Life Sciences and Facility Management
Appears in collections:	Publikationen Life Sciences und Facility Management

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Nguyen, M. T., Hajnal, M. R., Vanquickenborne, L. G., Ha, T.-K., & Stohner, J. (1993). Structure and conformation of chlorosulfonylisocyanate and cyclopropylisocyanate. Journal of the Chemical Society, Faraday Transactions, 89(14), 2381–2384. https://doi.org/10.1039/FT9938902381

Nguyen, M.T. et al. (1993) ‘Structure and conformation of chlorosulfonylisocyanate and cyclopropylisocyanate’, Journal of the Chemical Society, Faraday Transactions, 89(14), pp. 2381–2384. Available at: https://doi.org/10.1039/FT9938902381.

M. T. Nguyen, M. R. Hajnal, L. G. Vanquickenborne, T.-K. Ha, and J. Stohner, “Structure and conformation of chlorosulfonylisocyanate and cyclopropylisocyanate,” Journal of the Chemical Society, Faraday Transactions, vol. 89, no. 14, pp. 2381–2384, 1993, doi: 10.1039/FT9938902381.

NGUYEN, Minh Tho, Marie Rose HAJNAL, L. G VANQUICKENBORNE, Tae-Kyu HA und Jürgen STOHNER, 1993. Structure and conformation of chlorosulfonylisocyanate and cyclopropylisocyanate. Journal of the Chemical Society, Faraday Transactions. 1993. Bd. 89, Nr. 14, S. 2381–2384. DOI 10.1039/FT9938902381

Nguyen, Minh Tho, Marie Rose Hajnal, L. G Vanquickenborne, Tae-Kyu Ha, and Jürgen Stohner. 1993. “Structure and Conformation of Chlorosulfonylisocyanate and Cyclopropylisocyanate.” Journal of the Chemical Society, Faraday Transactions 89 (14): 2381–84. https://doi.org/10.1039/FT9938902381.

Nguyen, Minh Tho, et al. “Structure and Conformation of Chlorosulfonylisocyanate and Cyclopropylisocyanate.” Journal of the Chemical Society, Faraday Transactions, vol. 89, no. 14, 1993, pp. 2381–84, https://doi.org/10.1039/FT9938902381.