Electron diffraction and quantum-chemical studies of the conformational properties of the 1,3-benzenedisulfochloride molecule

被引：0
作者：
V. N. Petrova
V. M. Petrov
G. V. Girichev
H. Oberhammer
S. N. Ivanov
机构：
[1] Ivanovo State Chemical and Engineering University,Institute of Physical and Theoretical Chemistry
[2] Ivanovo State University,undefined
[3] Tubingen University,undefined
来源：
Journal of Structural Chemistry | 2007年 / 48卷
关键词：
molecular structure of 1,3-benzenedisulfochloride; conformers; gas-phase electron diffraction; quantum chemistry; mass spectrometry;
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摘要：
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 rh1(C-H)av = 1.103(4) Å, rh1(C-C)av = 1.401(3) Å, rh1(C-S) = 1.767(4) Å, rh1(S=O) = 1.422(3) Å, rh1(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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页码：634 / 641
页数：7
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