Literature DB >> 18671307

Do the local softness and hardness indicate the softest and hardest regions of a molecule?

Miquel Torrent-Sucarrat1, Frank De Proft, Paul Geerlings, Paul W Ayers.   

Abstract

In this work, we will show that the largest values of the local softness and hardness do not necessarily correspond to the softest and hardest regions of the molecule, respectively. Based on our results, we will argue that it is more useful to interpret the local softness and the local hardness as functions that measure the "local abundance" or "concentration" of the corresponding global properties. This new point of view helps reveal how and when these local reactivity indices are most useful.

Entities:  

Year:  2008        PMID: 18671307     DOI: 10.1002/chem.200800570

Source DB:  PubMed          Journal:  Chemistry        ISSN: 0947-6539            Impact factor:   5.236


  6 in total

1.  Theoretical study of the local reactivity of electrophiles of the type MPR3(+) (M = Cu, Ag, Au; R = -H, -Me, -Ph).

Authors:  Darwin Burgos; Claudio Olea-Azar; Fernando Mendizabal
Journal:  J Mol Model       Date:  2011-08-30       Impact factor: 1.810

2.  Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness.

Authors:  Marco Franco-Pérez; Carlos A Polanco-Ramírez; José L Gázquez; Paul W Ayers
Journal:  J Mol Model       Date:  2018-09-20       Impact factor: 1.810

3.  Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells.

Authors:  Natalia Inostroza; Fernando Mendizabal; Ramiro Arratia-Pérez; Carlos Orellana; Cristian Linares-Flores
Journal:  J Mol Model       Date:  2016-01-07       Impact factor: 1.810

4.  Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide.

Authors:  V Vidhya; A Austine; M Arivazhagan
Journal:  Heliyon       Date:  2019-11-14

5.  Thermochemical and Quantum Descriptor Calculations for Gaining Insight into Ricin Toxin A (RTA) Inhibitors.

Authors:  Acassio Rocha-Santos; Elton José Ferreira Chaves; Igor Barden Grillo; Amanara Souza de Freitas; Demétrius Antônio Machado Araújo; Gerd Bruno Rocha
Journal:  ACS Omega       Date:  2021-03-23

6.  Competition between N and O: use of diazine N-oxides as a test case for the Marcus theory rationale for ambident reactivity.

Authors:  Kevin J Sheehy; Lorraine M Bateman; Niko T Flosbach; Martin Breugst; Peter A Byrne
Journal:  Chem Sci       Date:  2020-07-23       Impact factor: 9.825

  6 in total

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