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

Journal of Chemical Sciences

Sourav Pal1¹  Akhilesh Tanwar²  Bhakti S Kulkarni¹ 

[1] Physical Chemistry Division, National Chemical Laboratory, Pune 411 008$$;Scientific and Engineering Computing Group, Centre for Development of Advanced Computing, Pune 411 007Physical Chemistry Division, National Chemical Laboratory, Pune 411 008$$

关键词: 2;    2'-Bipyridine;    reactivity descriptors;    DFT.;   

DOI  :  

来源: Indian Academy of Sciences

【 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 𝜎/𝜋 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.

【 授权许可】

Unknown