Articles written in Journal of Chemical Sciences
Volume 117 Issue 5 September 2005 pp 497-505
Separability of local reactivity descriptors
The size-dependence of different local reactivity descriptors of dimer A2 and AB type of systems is discussed. We derive analytic results of these descriptors calculated using finite difference approximation. In particular, we studied Fukui functions, relative electrophilicity and relative nucleophilicity, local softness and local philicity. The results are explained using the example of the dimer of BH3NH3.
Volume 119 Issue 5 September 2007 pp 489-499
Reactivity descriptors and electron density analysis for ligand chemistry: A case study of 2,2'-bipyridine and its analogues
Bhakti S Kulkarni Akhilesh Tanwar Sourav Pal
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.
Volume 135, 2023
Continuous Article Publishing mode
Click here for Editorial Note on CAP Mode