The calculation of NMR parameters in transition metal complexes

被引：93

作者：

Autschbach, J ^{[1
]}

机构：

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

来源：

PRINCIPLES AND APPLICATIONS OF DENSITY FUNCTIONAL THEORY IN INORGANIC CHEMISTRY I | 2004年 / 112卷

关键词：

density functional calculations; transition metal complexes; NMR chemical shifts; nuclear spin-spin coupling constants; relativistic quantum chemistry;

D O I：

10.1007/b97936

中图分类号：

O61 [无机化学];

学科分类号：

070301 [无机化学]; 081704 [应用化学];

摘要：

An overview is presented of the methodology and computations of nuclear shielding and spin-spin coupling constants of transition-metal complexes. The material presented also includes an outline of relativistic approaches and their applications to heavy transition-metals.

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页码：1 / 48

页数：48

相关论文

共 151 条

[1]

ALMOF J, 1996, REV COMPUTATIONAL CH, V8, P203

[2]

[Anonymous], 1992, Methods of Molecular Quantum Mechanics

[3]

[Anonymous], ENCY COMPUTATIONAL C

[4]

Properties of WAu12 [J].

Autschbach, J ;

Hess, BA ;

Johansson, MP ;

Neugebauer, J ;

Patzschke, M ;

Pyykkö, P ;

Reiher, M ;

Sundholm, D .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2004, 6 (01) :11-22

[5]

Double perturbation theory: a powerful tool in computational coordination chemistry [J].

Autschbach, J ;

Ziegler, T .

COORDINATION CHEMISTRY REVIEWS, 2003, 238 :83-126

[6]

A theoretical study of the large Hg-Hg spin-spin coupling constants in Hg22+, Hg32+, and Hg22+-crown ether complexes [J].

Autschbach, J ;

Igna, CD ;

Ziegler, T .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (16) :4937-4942

[7]

Calculating molecular electric and magnetic properties from time-dependent density functional response theory [J].

Autschbach, J ;

Ziegler, T .

JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (03) :891-896

[8]

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

[9]

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

[10]

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

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