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

[1] 35Cl NQR Spectra and ab initio Calculations of gem-Substituted 1-Chlorocyclohexane Derivatives
V. P. Feshin
M. G. Voronkov
E. V. Feshina
Russian Journal of General Chemistry, 2001, 71 : 1896 - 1898
[2] Ab initio and MNDO Calculations of Cyanuric Chloride, its 35Cl NQR Frequency and Asymmetry Parameter of the EFG at the 35Cl Nuclei
Feshin, V.
Konshin, M.
Magnetic Resonance in Chemistry, 34 (10):
[3] Conformational features of monochloro-substituted tetrahydropyrans according to data from ab initio calculations and 35Cl NQR
Feshin V.P.
Zhizhina L.I.
Feshina E.V.
Chemistry of Heterocyclic Compounds, 2005, 41 (2) : 168 - 172
[4] Ab initio and MNDO Calculations of the 35Cl NQR Parameters of Some Organic and Inorganic Molecules
Feshin, V. P.
Konshin, M. Y.
Zeitschrift fuer Naturforschung. Section A: Physical Sciences, 1996, 51 (5-6):
[5] Spatial and Electronic Structure and 35Cl NQR Parameters of Ethyl(trichlorogermyl) Propionate According to Ab Initio Calculations
Feshin, V. P.
Feshina, E. V.
RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 2013, 83 (10) : 1883 - 1887
[6] Spatial and electronic structure and 35Cl NQR parameters of ethyl(trichlorogermyl) propionate according to Ab initio calculations
V. P. Feshin
E. V. Feshina
Russian Journal of General Chemistry, 2013, 83 : 1883 - 1887
[7] 35Cl NQR spectra of group 1 and silver dichloromethanesulfonates
Gabriel Gillette
Gary Wulfsberg
Hyperfine Interactions, 2008, 181 : 13 - 19
[8] 35Cl NQR spectra of group 1 and silver dichloromethanesulfonates
Gillette, Gabriel
Wulfsberg, Gary
HYPERFINE INTERACTIONS, 2008, 181 (1-3): : 13 - 19
[9] 35Cl NQR spectra of substituted N-(phenyl)-2-chloroacetamides
Gowda, BT
Bhat, DK
Fuess, H
Weiss, A
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1999, 54 (12): : 679 - 684
[10] Correlation between the 35Cl NQR parameters of chloro-containing organic and organometallic compounds and the results of ab initio calculations
Feshin, VP
Feshina, EV
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2000, 55 (05): : 555 - 559

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