Unveiling the role of intra and interatomic interactions in the energetics of reaction schemes: a quantum chemical topology analysis

2018 ◽  
Vol 20 (43) ◽  
pp. 27558-27570 ◽  
Author(s):  
Jesús Jara-Cortés ◽  
Bruno Landeros-Rivera ◽  
Jesús Hernández-Trujillo
Keyword(s):  
Chemical Reaction ◽  
Quantum Chemical ◽  
Topology Analysis ◽  
Chemical Topology ◽  
Quantum Chemical Topology ◽  
Interacting Quantum Atoms ◽  
Reaction Energies ◽  
Reaction Schemes

The interacting quantum atoms method provides an interpretative tool for chemical reaction energies in terms of physically meaningful atomic contributions.

scholarly journals Unraveling reaction mechanisms by means of Quantum Chemical Topology Analysis

2014 ◽  
Vol 114 (19) ◽  
pp. 1239-1252 ◽  
Author(s):  
Juan Andrés ◽  
Patricio González-Navarrete ◽  
Vicent Sixte Safont
Keyword(s):  
Reaction Mechanisms ◽  
Quantum Chemical ◽  
Topology Analysis ◽  
Chemical Topology ◽  
Quantum Chemical Topology

scholarly journals A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy

2021 ◽  
Author(s):  
Fernando Jiménez-Grávalos ◽  
Dimas Suárez
Keyword(s):  
Quantum Chemical ◽  
Electrostatic Interactions ◽  
Binding Energies ◽  
Electrostatic Energy ◽  
Total Binding Energy ◽  
Chemical Topology ◽  
Electrostatic Binding ◽  
Quantum Chemical Topology ◽  
Interacting Quantum Atoms ◽  
Definition Of

<div>Basing on the Interacting Quantum Atoms approach, we present herein a conceptual and theoretical framework of short-range electrostatic interactions, whose accurate description is still a challenging problem in molecular modeling. For all the non-covalent complexes in the S66 database, the fragment-based and atomic decomposition of the electrostatic binding energies is performed using both the charge density of the dimers and the unrelaxed densities of the monomers. This energy decomposition together with dispersion corrections gives rise to a pairwise approximation to the total binding energy. It also provides energetic descriptors at varying distance that directly address the atomic and molecular electrostatic interactions as described by point-charge or multipole-based potentials. Additionally, we propose a consistent definition of the charge penetration energy within quantum chemical topology, which is mainly characterized in terms of the intramolecular electrostatic energy. Finally, we discuss some practical implications of our results for the design and validation of electrostatic potentials.</div>

scholarly journals Chemical structure and reactivity by means of quantum chemical topology analysis

2015 ◽  
Vol 1053 ◽  
pp. 17-30 ◽  
Author(s):  
Juan Andrés ◽  
Lourdes Gracia ◽  
Patricio González-Navarrete ◽  
Vicent S. Safont
Keyword(s):  
Quantum Chemical ◽  
Chemical Structure ◽  
Topology Analysis ◽  
Chemical Topology ◽  
Quantum Chemical Topology

scholarly journals A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy

2021 ◽  
Author(s):  
Fernando Jiménez-Grávalos ◽  
Dimas Suárez
Keyword(s):  
Quantum Chemical ◽  
Electrostatic Interactions ◽  
Binding Energies ◽  
Electrostatic Energy ◽  
Total Binding Energy ◽  
Chemical Topology ◽  
Electrostatic Binding ◽  
Quantum Chemical Topology ◽  
Interacting Quantum Atoms ◽  
Definition Of

<div>Basing on the Interacting Quantum Atoms approach, we present herein a conceptual and theoretical framework of short-range electrostatic interactions, whose accurate description is still a challenging problem in molecular modeling. For all the non-covalent complexes in the S66 database, the fragment-based and atomic decomposition of the electrostatic binding energies is performed using both the charge density of the dimers and the unrelaxed densities of the monomers. This energy decomposition together with dispersion corrections gives rise to a pairwise approximation to the total binding energy. It also provides energetic descriptors at varying distance that directly address the atomic and molecular electrostatic interactions as described by point-charge or multipole-based potentials. Additionally, we propose a consistent definition of the charge penetration energy within quantum chemical topology, which is mainly characterized in terms of the intramolecular electrostatic energy. Finally, we discuss some practical implications of our results for the design and validation of electrostatic potentials.</div>

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