Literature DB >> 18956094

N-dependence problem of local hardness parameter.

Soumen Saha1, Ram Kinkar Roy.   

Abstract

The broader applicability of local hardness, [eta(r)] as a reliable intermolecular reactivity descriptor primarily depends on the removal of its 1/N (N, total number of electrons of the system) dependence. In this article an attempt is made to illustrate the problem of evaluating eta(r) by using rho(r) (the electron density) or Nf(r) (Fukui function multiplied by N) as composite functions and a scheme is proposed to evaluate the local hardness values.

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Year:  2008        PMID: 18956094     DOI: 10.1039/b802966k

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  1 in total

1.  A density functional reactivity theory (DFRT) based approach to understand the interaction of cisplatin analogues with protecting agents.

Authors:  Amrit Sarmah; Ram Kinkar Roy
Journal:  J Comput Aided Mol Des       Date:  2014-09-03       Impact factor: 3.686

  1 in total

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