Separability of local reactivity descriptors

Journal of Chemical Sciences

Sourav Pal1¹  Akhilesh Tanwar¹ 

[1] Physical Chemistry Division, National Chemical Laboratory, Pune 411 008, India$$

关键词: Local reactivity descriptors;    separability;    condensed Fukai functions;    molecular interactions.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

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.

【 授权许可】

Unknown