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: Article

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 originalEnglish
Número de artículo31
PublicaciónJournal of Molecular Modeling
Volumen24
N.º1
DOI
EstadoPublished - 1 ene 2018

Huella dactilar

Organometallic Compounds
Organometallics
Visualization
organometallic compounds

ASJC Scopus subject areas

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

Citar esto

@article{ac40364c3dde4f479bf9acf03b935c25,
title = "A 3D visualization of the substituent effect: A brief analysis of two components of the operational formula of dual descriptor for open-shell systems",
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.",
keywords = "Conceptual density functional theory, Dual descriptor, Local reactivity, Mo-based electrocatalysts, Molecular hydrogen release",
author = "Mart{\'i}nez-Araya, {Jorge I.} and Diana Yepes and Pablo Jaque",
year = "2018",
month = "1",
day = "1",
doi = "10.1007/s00894-017-3565-8",
language = "English",
volume = "24",
journal = "Journal of Molecular Modeling",
issn = "1610-2940",
publisher = "Springer Verlag",
number = "1",

}

TY - JOUR

T1 - A 3D visualization of the substituent effect

T2 - A brief analysis of two components of the operational formula of dual descriptor for open-shell systems

AU - Martínez-Araya, Jorge I.

AU - Yepes, Diana

AU - Jaque, Pablo

PY - 2018/1/1

Y1 - 2018/1/1

N2 - 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.

AB - 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.

KW - Conceptual density functional theory

KW - Dual descriptor

KW - Local reactivity

KW - Mo-based electrocatalysts

KW - Molecular hydrogen release

UR - http://www.scopus.com/inward/record.url?scp=85039426991&partnerID=8YFLogxK

U2 - 10.1007/s00894-017-3565-8

DO - 10.1007/s00894-017-3565-8

M3 - Article

VL - 24

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

SN - 1610-2940

IS - 1

M1 - 31

ER -