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

[1]

[Anonymous], 2000, MOLEKEL VERSION 4 3

[2]

[Anonymous], 1992, Methods of Molecular Quantum Mechanics

[3]

Atkins P., 2011, MOL QUANTUM MECH

[4] Solvent effects on heavy atom nuclear spin-spin coupling constants: A theoretical study of Hg-C and Pt-P couplings [J].

Autschbach, J ;

Ziegler, T .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (14) :3341-3349

[5] A theoretical investigation of the remarkable nuclear spin-spin coupling pattern [(NC)5Pt-Tl(CN)]- [J].

Autschbach, J ;

Ziegler, T .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (22) :5320-5324

[6] Theoretical investigation of the apparently irregular behavior of Pt-Pt nuclear spin-spin coupling constants [J].

Autschbach, J ;

Igna, CD ;

Ziegler, T .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (04) :1028-1032

[7] A theoretical study of the NMR spin-spin coupling constants of the complexes [(NC)5Pt-Tl(CN)n]n- (n=0-3) and [(NC)5Pt-Tl-Pt(CN)5]3-:: A lesson on environmental effects [J].

Autschbach, J ;

Le Guennic, B .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (44) :13585-13593

[8] Nuclear spin-spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds [J].

Autschbach, J ;

Ziegler, T .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (03) :936-947

[9] Nuclear spin-spin coupling constants from regular approximate relativistic density functional calculations. II. Spin-orbit coupling effects and anisotropies [J].

Autschbach, J ;

Ziegler, T .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (21) :9410-9418

[10]

AUTSCHBACH J, 2004, PRINCIPLES APPL DENS, V112

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