The dual descriptor potential

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Abstract

The dual descriptor potential (DDP) has appeared in several papers, It is proposed as a local reactivity descriptor within the framework of the Conceptual Density Functional Theory and as a complementary tool of the molecular electrostatic potential (MEP) rather than the dual descriptor (DD). DDP provides information concerning the most energetically favorable sites to undergo nucleophilic and electrophilic attacks. Unlike the dual descriptor, DDP is directly related with energy. Furthermore, the DDP seems to depure the scalar field, allowing us to unveil the predominance of nucleophilic and electrophilic regions on a molecule. This is in stark contrast to the dual descriptor, which tends to scatter around the molecule, hindering the interpretation of the local reactivity on regions that exceed the atomic volume. To the best of our knowledge, this is the first time that DDP is represented as a 3D picture. To assess its capability to describe interaction among molecules, DDP was tested on some molecular systems, along with MEP. Results show that the joint use of these tools helps in the understanding of certain experimental evidences, serving as an alternative to the molecular orbital theory.

Original languageEnglish
Pages (from-to)1094-1112
Number of pages19
JournalJournal of Mathematical Chemistry
Volume62
Issue number5
DOIs
Publication statusPublished - May 2024

Keywords

  • Conceptual density functional theory
  • Dual descriptor
  • Dual descriptor potential
  • Local reactivity
  • Molecular electrostatic potential

ASJC Scopus subject areas

  • General Chemistry
  • Applied Mathematics

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