Electron diffraction and quantum-chemical studies of the conformational properties of the 1,3-benzenedisulfochloride molecule |
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| Authors: | V. N. Petrova V. M. Petrov G. V. Girichev H. Oberhammer S. N. Ivanov |
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| Affiliation: | (1) Ivanovo State Chemical and Engineering University, Ivanovo;(2) Ivanovo State University, Ivanovo;(3) Institute of Physical and Theoretical Chemistry, Tubingen University, Germany |
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| Abstract: | A combined electron diffraction (T = 394(5) K) and quantum-chemical (MP2/6-31G**) study has been performed to investigate the molecular structure of 1,3-benzenedisulfochloride (1,3-BDSC). The 1,3-BDSC molecule was found to exist as the trans (I) and cis (II) stable conformers where the planes containing S-Cl bonds are perpendicular to the plane of the benzene ring. The energy of conformer I is 0.13 kJ/mol lower than that of conformer II. The mutual effect of the sulfochloride groups was found to be absent, which is evident from the coincident bond lengths and angles in the two conformers. The main structural parameters of the conformers are r h1(C-H)av = 1.103(4) Å, r h1(C-C)av = 1.401(3) Å, r h1(C-S) = 1.767(4) Å, r h1(S=O) = 1.422(3) Å, r h1(S-Cl) = 2.048(4) Å, ∠Cl-S-O = 106.6(2)°, ∠C-S-Cl = 100.4(5)°, ∠ O-S-O = 123.2(5)°. |
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| Keywords: | molecular structure of 1,3-benzenedisulfochloride conformers gas-phase electron diffraction quantum chemistry mass spectrometry |
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