A 3D visualization of the substituent effect: A brief analysis of two components of the operational formula of dual descriptor for open-shell systems

Jorge I. Martínez-Araya, Diana Yepes, Pablo Jaque

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

Six organometallic compounds coming from a basic Mo-based complex were analyzed from the perspective of the dual descriptor in order to detect subtle influences that a substituent group could exert on the reactive core at a long range. Since the aforementioned complexes are open-shell systems, the used operational formula for the dual descriptor is that one defined for those aforementioned systems, which was then compared with spin density. In addition, dual descriptor was decomposed into two terms, each of which was also applied on every molecular system. The obtained results indicated that components of dual descriptor could become more useful than the operational formula of dual descriptor because differences exerted by the substituents at the para position were better detected by components of dual descriptor rather than the dual descriptor by itself.

Original languageEnglish
Article number31
JournalJournal of Molecular Modeling
Volume24
Issue number1
DOIs
Publication statusPublished - 1 Jan 2018

Keywords

  • Conceptual density functional theory
  • Dual descriptor
  • Local reactivity
  • Mo-based electrocatalysts
  • Molecular hydrogen release

ASJC Scopus subject areas

  • Catalysis
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Computational Theory and Mathematics
  • Inorganic Chemistry

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