35Cl NQR spectra and ab initio calculations of gem-substituted 1-chlorocyclohexane derivatives

被引：0

作者：

Feshin, VP ^{[1
]}

Voronkov, MG

Feshina, EV

机构：

[1] Russian Acad Sci, Inst Chem Tech, Perm, Russia

[2] Russian Acad Sci, Favorskii Irkutsk Inst Chem, Irkutsk 664003, Russia

来源：

RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2001年 / 71卷 / 12期

关键词：

Cyclohexane; Calculation Result; Conformational Energy; CH3O Group; Relative Conformational Energy;

D O I：

10.1023/A:1014284108822

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The Cl-35 NQR spectra of gem-substiutted 1-chlorocyclohexane derivatives C6H10XCl (X = H, CH3, CH3O,Cl) at 77 K were measured. Ab initio RHF/6-31G(d) calculations of their conformers, and also of conformers of monosubstituted cyclohexanes were performed. Based on the calculation results, the NQR lines were assigned and the conformational energies of the substituents were evaluated. The relative conformational energies of the Cl atom and CH3O group disagree with previous data.

引用

页码：1896 / 1898

页数：3

共 46 条

[21] Ab initio and MNDO calculations of the Cl-35 NQR parameters of some organic and inorganic molecules
Feshin, VP
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ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1996, 51 (5-6): : 549 - 553
[22] Stereoelectronic structure of MCl4-benzoyl chloride (M=Si, Ge, Sn) systems resulting from ab initio calculations and NQR 35Cl
Feshin, Valentin P.
Feshina, Elena V.
JOURNAL OF COORDINATION CHEMISTRY, 2012, 65 (11) : 2021 - 2027
[23] Control of ab initio calculation correctness of the electron distribution in chlorine-containing molecules using 35Cl NQR data
Feshin, VP
Feshina, EV
ARKIVOC, 2001, 2 : 137 - 142
[24] A study of the bis(4-chlorophenyl) sulphide by 35Cl nuclear quadrupole resonance and ab initio calculations
Osán, TM
Schürrer, C
Schneider, J
Briñon, MC
Fierro, N
Brunetti, A
JOURNAL OF PHYSICS-CONDENSED MATTER, 1999, 11 (44) : 8719 - 8726
[25] Ab initio and MNDO calculations of cyanuric chloride, its Cl-35 NQR frequency and asymmetry parameter of the EFG at the Cl-35 nuclei
Feshin, V
Konshin, M
MAGNETIC RESONANCE IN CHEMISTRY, 1996, 34 (10) : 752 - 754
[26] Ab initio calculations of p-Cl2C6H4 molecule and its Cl-35 NQR parameters
Feshin, VP
Konshin, MY
RUSSIAN CHEMICAL BULLETIN, 1996, 45 (09) : 2060 - 2063
[27] Solid state effects in 4,6-dichloropyrimidine studied by 35Cl-NQR spectroscopy and ab initio calculations
Latosinska, JN
Kasprzak, J
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2000, 55 (1-2): : 343 - 347
[28] Ab initio calculations of o- and m-Cl2C6H4 molecules and their Cl-35 NQR parameters
Feshin, VP
Konshin, MY
RUSSIAN CHEMICAL BULLETIN, 1996, 45 (09) : 2064 - 2067
[29] Studies of the electronic structure and biological activity of chosen 1,4-benzodiazepines by 35Cl NQR spectroscopy and DFT calculations
Bronisz, K.
Ostafin, M.
Poleshchuk, O. Kh.
Mielcarek, J.
Nogaj, B.
CHEMICAL PHYSICS, 2006, 330 (1-2) : 301 - 306
[30] The electronic structure of 2-chloro-2′-deoxyadenosine (drug) studied by 35Cl-NQR spectroscopy and ab initio calculations
Latosinska, JN
JOURNAL OF MOLECULAR STRUCTURE, 2000, 526 : 17 - 23

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