Reactivity descriptors and electron density analysis for ligand chemistry:: A case study of 2,2′-bipyridine and its analogues

被引：11

作者：

Kulkarni, Bhakti S.

Tanwar, Akhilesh

Pal, Sourav ^{[1
]}

机构：

[1] Natl Chem Lab, Div Phys Chem, Pune 411008, Maharashtra, India

[2] Ctr Dev Adv Comp, Sci & Engn Comp Grp, Pune 411007, Maharashtra, India

来源：

JOURNAL OF CHEMICAL SCIENCES | 2007年 / 119卷 / 05期

关键词：

2,2 '-bipyridine; reactivity descriptors; DFT;

D O I：

10.1007/s12039-007-0062-0

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this paper, we study the reactivity of diimines like 2,2'-bipyridine and its analogues using reactivity descriptors. We discuss evaluation of local descriptors using relaxed as well as frozen approximation and characterize the sigma/pi acceptance/donor characteristics of the above ligands. The intermolecular reactivity sequence for the same systems is examined by the global and local philicity index. In addition, electron density analysis has been carried out to highlight the possible strengths of interaction of the bipyridine and its analogues with metal ions.

引用

页码：489 / 499

页数：11

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