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

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

1 Cita (Scopus)

Resumen

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.

Idioma originalInglés
Número de artículo31
PublicaciónJournal of Molecular Modeling
Volumen24
N.º1
DOI
EstadoPublicada - 1 ene 2018

Áreas temáticas de ASJC Scopus

  • Catálisis
  • Informática aplicada
  • Química física y teórica
  • Química orgánica
  • Teoría computacional y matemáticas
  • Química inorgánica

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