The calculation of NMR parameters by density-functional theory - An approach based on gauge including atomic orbitals

被引：0

作者：

Schreckenbach, G ^{[1
]}

Dickson, RM ^{[1
]}

RuizMorales, Y ^{[1
]}

Ziegler, T ^{[1
]}

机构：

[1] UNIV CALGARY,DEPT CHEM,CALGARY,AB T2N 1N4,CANADA

来源：

CHEMICAL APPLICATIONS OF DENSITY-FUNCTIONAL THEORY | 1996年 / 629卷

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Schemes for calculating nuclear magnetic resonance (NMR) shielding tensors and spin-spin coupling constants have been implemented in the Amsterdam Density Functional program system (ADF). The shielding tensors are calculated by the Gauge Including Atomic Orbitals (GIAO). This method and the calculation of the coupling constants are tested for a number of smaller molecules and it is shown that calculations of couplings to transition-metal nuclei and shielding tensors in metal complexes are feasible.

引用

页码：328 / 341

页数：14

共 34 条

[11] SCALAR RELATIVISTIC EFFECTS ON O-17 NMR CHEMICAL-SHIFTS IN TRANSITION-METAL OXO COMPLEXES - AN AB-INITIO ECP/DFT STUDY (VOL 117, PG 1851, 1995) [J].