Molecular quantum similarity using conceptual DFT descriptors

Journal of Chemical Sciences

Patrick Bultinck1¹  Ramon carbó-dorca1¹ 

[1] Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281, B-9000 Gent, Belgium$$

关键词: Molecular quantum similarity;    steroid;    Fukui function;    shape function.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

This paper reports a Molecular Quantum Similarity study for a set of congeneric steroid molecules, using as basic similarity descriptors electron density ρ (r), shape function 𝜎(r), the Fukui functions 𝑓+(r) and 𝑓-(r) and local softness 𝑠+(r) and 𝑠-(r). Correlations are investigated between similarity indices for each couple of descriptors used and compared to assess whether these different descriptors sample different information and to investigate what information is revealed by each descriptor.

【 授权许可】

Unknown