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

2020 ◽  
Vol 22 (17) ◽  
pp. 9283-9289
Author(s):  
David I. Ramírez-Palma ◽  
Cesar R. García-Jacas ◽  
Pablo Carpio-Martínez ◽  
Fernando Cortés-Guzmán
Keyword(s):  
Electron Density ◽  
Quadrupole Moment ◽  
Quantum Chemical ◽  
Multicomponent Reactions ◽  
Chemical Topology ◽  
Quantum Chemical Topology ◽  
Reactive Atom ◽  
The Way

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.

scholarly journals Localizing electron density errors in density functional theory

2019 ◽  
Vol 21 (37) ◽  
pp. 20927-20938 ◽  
Author(s):  
Rubén Laplaza ◽  
Victor Polo ◽  
Julia Contreras-García
Keyword(s):  
Density Functional Theory ◽  
Electron Density ◽  
Quantum Chemical ◽  
Density Functional ◽  
Electron Densities ◽  
Functional Theory ◽  
Chemical Topology ◽  
Molecular Electron ◽  
Quantum Chemical Topology

The accuracy of different density functional approximations is assessed through the use of quantum chemical topology on molecular electron densities.

Design and application of a bifunctional organocatalyst guided by electron density topological analyses

2017 ◽  
Vol 7 (19) ◽  
pp. 4470-4477 ◽  
Author(s):  
Eddy I. Jiménez ◽  
Wilmer E. Vallejo Narváez ◽  
Tomás Rocha-Rinza ◽  
Marcos Hernández-Rodríguez
Keyword(s):  
Transition State ◽  
Electron Density ◽  
Quantum Chemical ◽  
Chemical Topology ◽  
Quantum Chemical Topology ◽  
Design And Application

Design of a catalyst via the identification of key interactions within the transition state with quantum chemical topology.

scholarly journals A new C–C bond formation model based on the quantum chemical topology of electron density

RSC Advances ◽  
2014 ◽  
Vol 4 (61) ◽  
pp. 32415-32428 ◽  
Author(s):  
Luis R. Domingo
Keyword(s):  
Electron Density ◽  
Quantum Chemical ◽  
Bond Formation ◽  
Organic Reactions ◽  
Single Bond ◽  
Formation Model ◽  
Model Based ◽  
Chemical Topology ◽  
Quantum Chemical Topology

Pseudodiradical structures and GEDT involved in the C–C single bond formation in non-polar, polar and ionic organic reactions.

Perspectives for quantum chemical topology in crystallography

2013 ◽  
Vol 87 (4) ◽  
pp. 048106 ◽  
Author(s):  
A Martín Pendás ◽  
E Francisco ◽  
A Costales
Keyword(s):  
Quantum Chemical ◽  
Chemical Topology ◽  
Quantum Chemical Topology

Introducing topology to assess the synchronicity of organic reactions. Dual reactivity of oximes with alkenes as a case study

2017 ◽  
Vol 4 (8) ◽  
pp. 1541-1554 ◽  
Author(s):  
Pedro Merino ◽  
Maria A. Chiacchio ◽  
Laura Legnani ◽  
Ignacio Delso ◽  
Tomas Tejero
Keyword(s):  
Quantum Chemical ◽  
Organic Reactions ◽  
Dual Reactivity ◽  
Chemical Topology ◽  
Quantum Chemical Topology

Quantum chemical topology analyses provide a new way of understanding the synchronicity of organic reactions.

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