Quantum-chemical investigation of the structure of 1,3,2-oxazaborinanes

被引：0

作者：

Kuznetsov, V.V. ^{[1
]}

Alekseeva, Y.A. ^{[1
]}

机构：

[1] Fiziko-Khimicheskij Inst., NAN Ukrainy, Odessa, Ukraine

来源：

Ukrainskij Khimicheskij Zhurnal | 2000年 / 66卷 / 11-12期

关键词：

Boron compounds - Calculations - Conformations - Enthalpy - Nuclear magnetic resonance spectroscopy;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Semiempirical (AM 1) and nonempirical (STO-3G, 3-21G) methods were used for geometry optimized calculations of 1,3,2-oxazaborinane and its 5-methyl analog. Experimental and calculated NMR 1H vicinal coupling constants were compared. It was established that the 5-methyl derivative of 1,3,2-oxazaborinane exists in a sofa form with the equatorial orientation of the method group, and the appropriate value of ΔG° is 1.16 kcal/mol.

引用

页码：52 / 55

共 50 条

[1] Conformational analysis of substituted 1,3,2-oxazaborinanes
Kuznetsov, V.V.
Chemistry of Heterocyclic Compounds, 1999, 35 (08): : 928 - 934
[2] Conformational analysis of substituted 1,3,2-oxazaborinanes
Kuznetsov V.V.
Chemistry of Heterocyclic Compounds, 1999, 35 (8) : 928 - 934
[3] CONFIGURATION AND CONFORMATIONS OF DIASTEREOMERIC 2-R-4,6-DIMETHYL-1,3,2-OXAZABORINANES AND 3,4,6-TRIMETHYL-1,3,2-OXAZABORINANES
KALYUSKII, AR
KUZNETSOV, VV
GREN, AI
ZHURNAL OBSHCHEI KHIMII, 1991, 61 (06): : 1351 - 1356
[4] CONFIGURATION AND CONFORMATIONS OF STEREOISOMERIC 2-ISOBUTYL-4,5-DIMETHYL-1,3,2-OXAZABORINANES AND 5,6-DIMETHYL-1,3,2-OXAZABORINANES
KALYUSKII, AR
KUZNETSOV, VV
TIMOFEEV, OS
GREN, AI
ZHURNAL OBSHCHEI KHIMII, 1990, 60 (09): : 2093 - 2100
[5] REMOTE SPIN-SPIN INTERACTION IN MOLECULES OF SUBSTITUTED 1,3,2-OXAZABORINANES
KALYUSKII, AR
KUZNETSOV, VV
SHAPIRO, YE
GREN, AI
ZHURNAL FIZICHESKOI KHIMII, 1990, 64 (09): : 2535 - 2536
[6] Comparative basicity of 1,3,2-oxazaborinanes and tetrahydro-1,3-oxazines
Kuznetsov, V. V.
RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 2012, 82 (04) : 779 - 780
[7] Comparative basicity of 1,3,2-oxazaborinanes and tetrahydro-1,3-oxazines
V. V. Kuznetsov
Russian Journal of General Chemistry, 2012, 82 : 779 - 780
[8] Conformational energy of the methyl group at the C(5) atom in 1,3,2-oxazaborinanes
A. V. Bogatskii Physicochemical Institute, Academy of Sciences of the Ukraine, Odessa 270080, Ukraine
Chem. Heterocycl. Compd., 1 (96-99):
[9] Analysis of the conformational composition of 2-alkyl-4-phenyl-1,3,2-oxazaborinanes
Kuznetsov V.V.
Kalyuskii A.R.
Gren A.I.
Chemistry of Heterocyclic Compounds, 2001, 37 (6) : 771 - 774
[10] Analysis of conformational composition of 2-alkyl-4-phenyl-1,3,2-oxazaborinanes
Kuznetsov, VV
Kalyuskii, AR
Gren, AI
KHIMIYA GETEROTSIKLICHESKIKH SOEDINENII, 2001, (06): : 836 - 839

← 1 2 3 4 5 →