GIAO calculations of chemical shifts in enantiometrically pure 1-trifluoromethyl tetrahydroisoquinoline alkaloids

被引：13

作者：

Cakmak, I ^{[1
]}

机构：

[1] Kafkas Univ, Dept Chem, TR-36100 Kars, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 716卷 / 1-3期

关键词：

H-1; C-13; NMR; HF; DFT; GIAO calculation;

D O I：

10.1016/j.theochem.2004.12.004

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 [物理化学]; 081704 [应用化学];

摘要：

Isotropic H-1 and C-13 nuclear magnetic shielding constants of enantiometrically pure 1-trifluoromethyl tetrahydroisoquinoline alkaloids have been calculated by employing the gauge-including-atomic-orbital (GIAO) method at the B3LYP density functional level of theory. Geometry of each compound has been optimized employing 6-31G(d,p) and 6-311G basis sets. The theoretical trends are compared with experimental data taken from the literature. The least squares regression analyses of the results indicate R-square values greater than 0.82 in the range for total data set. (c) 2004 Elsevier B.V. All rights reserved.

引用

页码：143 / 148

页数：6

共 31 条

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[2]

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