Issue 3, 2003
From the journal:

New Journal of Chemistry

Structural and vibrational properties of ClC(O)SY compounds with Y = Cl and CH3

Rosana M. Romano,†*a   Carlos O. Della Védova,†ab   Anthony J. Downs,c   Simon Parsonsd  and  Caroline Smithd  

* Corresponding authors

a CEQUINOR (CONICET-UNLP), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 esq. 115, La Plata, Argentina
E-mail: romano@quimica.unlp.edu.ar.

b Laboratorio de Servicios a la Industria y al Sistema Científico (UNLP-CIC-CONICET), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 esq. 115, Argentina, La Plata

c Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, U.K.

d Department of Chemistry, The University of Edinburgh, West Mains Road, Edinburgh, U.K.

Abstract

The structures and conformational behaviour of the sulfenyl carbonyl compounds ClC(O)SCl and ClC(O)SCH3 have been investigated in the gas and crystalline states by a combination of quantum chemical (HF, MP2 and DFT approximations with the 6-31+G* basis set) calculations, IR studies of the matrix-isolated molecules, and X-ray crystallographic analysis of single crystals at low temperatures. Hence the predominance of the syn rotamer in the vapour of each compound has been confirmed; the anti rotamer must account for less than 1% of the vapour molecules. The crystals of the compounds are each composed exclusively of the planar syn rotamer with overall Cs symmetry.

Graphical abstract: Structural and vibrational properties of ClC(O)SY compounds with Y = Cl and CH3

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Article information

DOI
https://doi.org/10.1039/B209005H
Article type
Paper
Submitted
16 Sep 2002
Accepted
18 Nov 2002
First published
14 Feb 2003

New J. Chem., 2003,27, 514-519

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Structural and vibrational properties of ClC(O)SY compounds with Y = Cl and CH3

R. M. Romano, C. O. Della Védova, A. J. Downs, S. Parsons and C. Smith, New J. Chem., 2003, 27, 514 DOI: 10.1039/B209005H

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