Predicting reactive sites with quantum chemical topology: carbonyl additions in multicomponent reactions-Reference-Cited by-同舟云学术

Predicting reactive sites with quantum chemical topology: carbonyl additions in multicomponent reactions

Published:2020 Issue:17 Volume:22 Page:9283-9289
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ramírez-Palma David I.¹²³⁴^ORCID,García-Jacas Cesar R.⁵⁶⁷⁴^ORCID,Carpio-Martínez Pablo⁸⁹¹⁰¹¹^ORCID,Cortés-Guzmán Fernando¹²³⁴^ORCID

Affiliation:

1. Instituto de Química

2. Unversidad Nacional Autóonoma de México

3. CDMX 04510

4. Mexico

5. Cátedras CONACYT – Departamento de Ciencias de la Computación

6. Centro de Investigación Científica y de Educación Superior de Ensenada (CICESE)

7. Ensenada

8. Department of Chemistry

9. University of Alberta

10. Edmonton

11. Canada

Abstract

The reactivity of an atom within a molecule depends mostly on the way the electron density polarizes reflected in the quadrupole moment of the reactive atom.

Funder

Dirección General de Asuntos del Personal Académico, Universidad Nacional Autónoma de México

Consejo Nacional de Ciencia y Tecnología

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP00300J

Reference50 articles.

1. A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons

2. Chemical reactivity and the concept of charge- and frontier-controlled reactions

3. Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited

4. Chemical Reactivity and Selectivity: Local HSAB Principle versus Frontier Orbital Theory

5. HSAB principle

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