The structure and chemical bonding in the N2CuX and N2···XCu (X = F, Cl, Br) systems studied by means of the molecular orbital and Quantum Chemical Topology methods

2008 ◽  
Vol 29 (16) ◽  
pp. 2677-2692 ◽  
Author(s):  
Karolina Kisowska ◽  
Slawomir Berski ◽  
Zdzislaw Latajka
Keyword(s):  
Molecular Orbital ◽  
Chemical Bonding ◽  
Quantum Chemical ◽  
Chemical Topology ◽  
Quantum Chemical Topology

scholarly journals Quantum Chemical Topology as a Theory of Open Quantum Systems

2018 ◽  
Author(s):  
Angel Martín Pendás ◽  
Evelio Francisco
Keyword(s):  
Chemical Bonding ◽  
Quantum Chemical ◽  
Open Quantum Systems ◽  
Quantum Systems ◽  
Open Quantum ◽  
Chemical Topology ◽  
Computational Implementation ◽  
Quantum Chemical Topology

We show how Quantum Chemical Topology can be interpreted within the Theory of Open Quantum Systems. Chemical bonding can then be understood as a consequence of entanglement. The computational implementation is based on the PROMOLDEN code, which is available upon request from the same authors.

scholarly journals Quantum Chemical Topology as a Theory of Open Quantum Systems

2018 ◽  
Author(s):  
Angel Martín Pendás ◽  
Evelio Francisco
Keyword(s):  
Chemical Bonding ◽  
Quantum Chemical ◽  
Open Quantum Systems ◽  
Quantum Systems ◽  
Open Quantum ◽  
Chemical Topology ◽  
Computational Implementation ◽  
Quantum Chemical Topology

We show how Quantum Chemical Topology can be interpreted within the Theory of Open Quantum Systems. Chemical bonding can then be understood as a consequence of entanglement. The computational implementation is based on the PROMOLDEN code, which is available upon request from the same authors.

scholarly journals Describing the chemical bonding in C70 and C70O3 – A quantum chemical topology study

2014 ◽  
Vol 433 ◽  
pp. 22-30 ◽  
Author(s):  
Andrzej Bil ◽  
Zdzisław Latajka ◽  
Jürg Hutter ◽  
Carole A. Morrison
Keyword(s):  
Chemical Bonding ◽  
Quantum Chemical ◽  
Chemical Topology ◽  
Quantum Chemical Topology

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.

scholarly journals The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective

2016 ◽  
Vol 18 (38) ◽  
pp. 26383-26390 ◽  
Author(s):  
José Manuel Guevara-Vela ◽  
Eduardo Romero-Montalvo ◽  
Aurora Costales ◽  
Ángel Martín Pendás ◽  
Tomás Rocha-Rinza
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Quantum Chemical ◽  
Electron Localization ◽  
Chemical Topology ◽  
Quantum Chemical Topology ◽  
New Interpretation

We give a new interpretation of Resonance Assisted Hydrogen Bonds (RAHBs) in which RAHB formation leads to an overall electron localization excluding covalency as the main source of stabilization. The most relevant contributions to the RAHB energetics are electrostatics, polarization and charge transfer.

scholarly journals Synthesis of tetrazole fused azepanes and quantum chemical topology study on the mechanism of the intramolecular cycloaddition reaction

RSC Advances ◽  
2017 ◽  
Vol 7 (79) ◽  
pp. 50367-50371 ◽  
Author(s):  
M. S. Pino-Gonzalez ◽  
A. Romero-Carrasco ◽  
S. Calvo-Losada ◽  
N. Oña-Bernal ◽  
J. J. Quirante ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Cycloaddition Reaction ◽  
Dipolar Cycloaddition ◽  
Concerted Mechanism ◽  
Intramolecular Cycloaddition ◽  
Chemical Topology ◽  
Quantum Chemical Topology

Syntheses of novel tetrazolo azepanes by intramolecular 1,3-dipolar cycloaddition are described. Cyclization mechanistic topology study showed a pseudo concerted mechanism.

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