Electron diffraction and quantum-chemical study of the molecular structure of 2-chlorobenzenesulfonyl chloride |
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| Authors: | V N Petrova V M Petrov G V Girichev H Oberhammer S N Ivanov |
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| Institution: | (1) Ivanovo State University of Chemical Technology, Ivanovo, Russia;(2) Ivanovo State University, Ivanovo, Russia;(3) Institute of Physical and Theoretical Chemistry, Tubingen University, Tubingen, Germany |
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| Abstract: | The molecular structure of 2-chlorobenzenesulfonyl chloride was studied by electron diffraction and quantum-chemical (2/6-31G**, B3LYP/6-311++G**) methods at 337(3) K. Only one (C 1) conformer was found in the gas phase. The following structural parameters were obtained: r h1(C-H)av = 1.105(6) Å, r h1(C-C)av = 1.398(3) Å, r h1(C-S) = 1.783(11) Å, r h1(S=O)av = 1.427(3) Å, r h1(S-Cl) = 2.048(4) Å, r h1(C-Cl) = 1.731(9) Å, ∠(C-S=O1) = 109.9(8) °, ∠(C-S=O2) = 106.9(8) °, ∠(Cl1-S-O1) = 107.3(4) °, ∠(Cl1-S-O2) = 106.4(4) ∠, ∠C-S-Cl = 102.1(6) °, ∠O=S=O = 122.3(11) °. The C2-C1-S-Cl1 torsion angle that defines the position of the S-Cl bond relative to the plane of the benzene ring was 69.7(8) °. The B3LYP/6-311++G** calculated barriers of internal rotation of the sulfonyl chloride group were V 01 = 9.7 kcal/mol and V 02 = 3.6 kcal/mol. |
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| Keywords: | 2-chlorobenzenesulfonyl chloride conformer molecular structure internal rotation potential functions gas-phase electron diffraction quantum chemistry mass spectrometry |
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