Why are the local hyper-softness and the local softness more appropriate local reactivity descriptors than the dual descriptor and the Fukui function, respectively?

Jorge I. Martínez-Araya

doi:10.1007/s10910-023-01539-8

Why are the local hyper-softness and the local softness more appropriate local reactivity descriptors than the dual descriptor and the Fukui function, respectively?

Jorge I. Martínez-Araya

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

The reason why the local softness (LS) and the local hyper-softness (LHS) allow comparisons of local reactivities among molecular systems of similar or different sizes is analyzed. We evidenced this scaling behavior on these functions by means of their working formulae. This feature bases on the scaling capacity of LS and LHS according to the molecular size. The Fukui function (FF), and the dual descriptor (DD) do not satisfy that property.

Original language	English
Pages (from-to)	461-475
Number of pages	15
Journal	Journal of Mathematical Chemistry
Volume	62
Issue number	2
DOIs	https://doi.org/10.1007/s10910-023-01539-8
Publication status	Accepted/In press - 2023

Keywords

Conceptual DFT
Dual descriptor
Fukui function
Local hyper-softness
Local softness
Size consistency

ASJC Scopus subject areas

General Chemistry
Applied Mathematics

Access to Document

10.1007/s10910-023-01539-8

Cite this

@article{7eafd9c5dcc1428bac45f0686de84165,

title = "Why are the local hyper-softness and the local softness more appropriate local reactivity descriptors than the dual descriptor and the Fukui function, respectively?",

abstract = "The reason why the local softness (LS) and the local hyper-softness (LHS) allow comparisons of local reactivities among molecular systems of similar or different sizes is analyzed. We evidenced this scaling behavior on these functions by means of their working formulae. This feature bases on the scaling capacity of LS and LHS according to the molecular size. The Fukui function (FF), and the dual descriptor (DD) do not satisfy that property.",

keywords = "Conceptual DFT, Dual descriptor, Fukui function, Local hyper-softness, Local softness, Size consistency",

author = "Mart{\'i}nez-Araya, {Jorge I.}",

note = "Publisher Copyright: {\textcopyright} 2023, The Author(s), under exclusive licence to Springer Nature Switzerland AG.",

year = "2023",

doi = "10.1007/s10910-023-01539-8",

language = "English",

volume = "62",

pages = "461--475",

journal = "Journal of Mathematical Chemistry",

issn = "0259-9791",