The Analysis of Hyperfine Shifts of Mono-Ligand High-Spin Cobalt(II) Pyrazolylborate Complexes

被引：1

作者：

Dlugopolska, Karolina ^{[1
]}

Kisala, Joanna ^{[2
]}

Danilczuk, Marek ^{[3
]}

Pogocki, Dariusz ^{[2
,4
]}

Ruman, Tomasz ^{[1
]}

机构：

[1] Rzeszow Univ Technol, Dept Chem, PL-35959 Rzeszow, Poland

[2] Univ Rzeszow, Fac Biol & Agr, PL-35601 Rzeszow, Poland

[3] Univ Detroit Mercy, Dept Chem & Biochem, Detroit, MI 48221 USA

[4] Inst Nucl Chem & Technol, PL-03195 Warsaw, Poland

来源：

APPLIED MAGNETIC RESONANCE | 2010年 / 38卷 / 03期

关键词：

BASIS-SET; DENSITIES; GEOMETRY; MODEL;

D O I：

10.1007/s00723-010-0127-y

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

In this paper, we present the detailed study on the correlation of the nuclear magnetic resonance (NMR) parameters with the results of density functional theory calculations performed for paramagnetic high-spin cobalt(II) complexes with trispyrazolylborate ligands. This work focuses on estimation of dipolar and contact shifts in mono-ligand high-spin cobalt(II) pyrazolylborate systems along with discussion on H-1 NMR properties of the mentioned tetra-, penta- and hexacoordinate complexes. The calculation results show frontier molecular orbitals that may be responsible for contact shift. The calculated contact shift values are compared with the dipolar shift and hyperfine ones.

引用

页码：321 / 335

页数：15

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