Molecular orbital structures of sulfones

Author:

Boyd Russell J.,Szabo Jeffrey P.

Abstract

Abinitio molecular orbital calculations are reported for several cyclic and acyclic sulfones. The geometries of XSO2Y, where X, Y = H, F, or CH3 are optimized at the STO-3G* level. Similar calculations are reported for the smallest cyclic sulfone, thiirane-1,1 -dioxide, as well as the corresponding sulfoxide, thiirane-1-oxide, and the parent sulfide, thiirane. Where comparison with experiment is possible, the agreement is satisfactory. In order to consider the possibility of substantial differences between axial and equatorial S—O bonds in the gas phase, as observed in the crystal structure of 5H,8H-dibenzo[d,f][1,2]-dithiocin-1,1-dioxide, STO-3G* calculations are reported for a six-membered ring, thiane-1,1-dioxide, and a model eight-membered ring. Limited geometry optimization of the axial and equatorial S—O bonds in the chair conformations of the six- and eight-membered rings leads to bond lengths of 1.46 Å with the difference being less than 0.01 Å.

Publisher

Canadian Science Publishing

Subject

Organic Chemistry,General Chemistry,Catalysis

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1. Sulphur-Containing Saturated Rings as Structural Fragments in Liquid Crystals;Molecular Crystals and Liquid Crystals;2005-12-01

2. Volume 9 References;Comprehensive Heterocyclic Chemistry II;1996

3. Eight-membered Rings with Two Heteroatoms 1,2;Comprehensive Heterocyclic Chemistry II;1996

4. Ideal Gas Thermodynamic Properties of Sulphur Heterocyclic Compounds;Journal of Physical and Chemical Reference Data;1995-05

5. Hydrolysis and Methanolysis of PF4- and Nuclear Magnetic Resonance and Vibrational Spectra of the POF2- and HPO2F- Anions;Inorganic Chemistry;1994-10

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