caa a22 4500 463239245 CHVBK 20180405153307.0 cr unu---uuuuu 170326e20071101xx s 000 0 eng 10.1007/s10947-007-0166-x doi (NATIONALLICENCE)springer-10.1007/s10947-007-0166-x Electron diffraction and quantum-chemical studies of the molecular structure of 2-methylbenzenesulfochloride [Elektronische Daten] [V. Petrov, V. Petrova, G. Girichev, H. Oberhammer, A. Bardina, S. Ivanov, A. Krasnov] A combined electron diffraction and quantum-chemical (MP2/6-31G**) study of the molecular structure of 2-methylbenzenesulfochloride at 336(5) K was carried out. It was found that the gas phase contained only one conformer, C 1. The following structural parameters were obtained: r h1(C-H)av = 1.095(8) Å, r h1(C-C)Ph = 1.402(4) Å, r h1(CPh-Cmeth) = 1.507(13) Å, r h1(CPh-S) = 1.763(6) Å, r h1(S=O) = 1.418(4) Å, r h1(S-Cl) = 2.048(5) Å, ∠(H-C-H)meth/av = 107.3(96)°, ∠(Cl-S-O)av = 106.4(3)°, ∠CPh-S-Cl = 100.8(9), ∠O=S=O = 120.8(10)°. The CC-CS-S-Cl torsion angle that defines the position of the S-Cl bond relative to the plane of the benzene ring is 75.6(20)°. The B3LYP/6-311+G** calculated barriers of internal rotation of the methyl and sulfochloride groups are 1.2 kcal/mol and V 01 = 10.2 (V 02 = 4.1) kcal/mol, respectively. Springer Science+Business Media, Inc., 2007 2-methylbenzenesulfochloride nationallicence conformer nationallicence molecular structure nationallicence internal rotation nationallicence potential functions nationallicence gas-phase electron diffraction nationallicence quantum chemistry nationallicence mass spectrometry nationallicence Petrov V. Ivanovo State University, Russia aut Petrova V. Ivanovo State Chemical Engineering University, Russia aut Girichev G. Ivanovo State Chemical Engineering University, Russia aut Oberhammer H. Institute of Physical and Theoretical Chemistry, Tubingen University, Germany aut Bardina A. Ivanovo State University, Russia aut Ivanov S. Ivanovo State University, Russia aut Krasnov A. Ivanovo State Chemical Engineering University, Russia aut Journal of Structural Chemistry Springer US 48/6(2007-11-01), 1022-1029 0022-4766 48:6<1022 2007 48 10947 https://doi.org/10.1007/s10947-007-0166-x text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0166-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Petrov V. Ivanovo State University, Russia aut NATIONALLICENCE 700 1- Petrova V. Ivanovo State Chemical Engineering University, Russia aut NATIONALLICENCE 700 1- Girichev G. Ivanovo State Chemical Engineering University, Russia aut NATIONALLICENCE 700 1- Oberhammer H. Institute of Physical and Theoretical Chemistry, Tubingen University, Germany aut NATIONALLICENCE 700 1- Bardina A. Ivanovo State University, Russia aut NATIONALLICENCE 700 1- Ivanov S. Ivanovo State University, Russia aut NATIONALLICENCE 700 1- Krasnov A. Ivanovo State Chemical Engineering University, Russia aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48/6(2007-11-01), 1022-1029 0022-4766 48:6<1022 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence SWISSBIB 458141186 BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer