Analyzing and interpreting NMR spin-spin coupling constants using molecular orbital calculations

被引：67

作者：

Autschbach, Jochen ^{[1
]}

Le Guennic, Boris ^{[1
]}

机构：

[1] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA

来源：

JOURNAL OF CHEMICAL EDUCATION | 2007年 / 84卷 / 01期

关键词：

D O I：

10.1021/ed084p156

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

[No abstract available]

引用

页码：156 / 171

页数：16

共 47 条

[11]

Autschbach J., 2002, ENCY NUCL MAGNETIC R, V9

[12]

BAERENDS EJ, 2005, AMSTERDAM DENSITY FU

[13] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[14]

Boys S. F., 1966, QUANTUM THEORY ATOMS

[15] Ab initio calculations of NMR parameters for diatomic molecules - An exercise in computational chemistry [J].

Bryce, DL ;

Wasylishen, RE .

JOURNAL OF CHEMICAL EDUCATION, 2001, 78 (01) :124-133

[16] Periodic trends in indirect nuclear spin-spin coupling tensors: Relativistic density functional calculations for interhalogen diatomics [J].

Bryce, DL ;

Wasylishen, RE ;

Autschbach, J ;

Ziegler, T .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (17) :4894-4900

[17]

Bühl M, 1999, J COMPUT CHEM, V20, P91, DOI 10.1002/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO

[18]

2-C

[19] Advances in theoretical and physical aspects of spin-spin coupling constants [J].

Contreras, RH ;

Peralta, JE ;

Giribet, CG ;

De Azúa, MC ;

Facelli, JC .

ANNUAL REPORTS ON NMR SPECTROSCOPY, VOL 41, 2000, 41 :55-184

[20] Can one assess the π character of a C-C bond with the help of the NMR spin-spin coupling constants? [J].

Cremer, D ;

Kraka, E ;

Wu, AA ;

Lüttke, W .

CHEMPHYSCHEM, 2004, 5 (03) :349-366

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