Charge-transfer complexes of iodoform with 1,4-dioxane, -dithiane, and -diselenane: Theoretical electron density and energy decomposition analysis

2014 ◽  
Vol 1044 ◽  
pp. 80-86 ◽  
Author(s):  
Fangfang Zhou ◽  
Jiao Han ◽  
Ruirui Liu ◽  
Ping Li ◽  
Houyu Zhang
Keyword(s):  
Charge Transfer ◽  
Electron Density ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Charge Transfer Complexes ◽  
Energy Decomposition

scholarly journals Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns

2015 ◽  
Vol 44 (10) ◽  
pp. 3177-3211 ◽  
Author(s):  
Maximillian J. S. Phipps ◽  
Thomas Fox ◽  
Christofer S. Tautermann ◽  
Chris-Kriton Skylaris
Keyword(s):  
Drug Interaction ◽  
Charge Transfer ◽  
Interaction Energy ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Chemical Components ◽  
Protein Drug ◽  
Interaction Patterns ◽  
Energy Decomposition

The partitioning of the interaction energy into chemical components such as electrostatics, polarization, and charge transfer is possible with energy decomposition analysis approaches. We review and evaluate these for biomolecular applications.

scholarly journals Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis

2018 ◽  
Vol 20 (2) ◽  
pp. 905-915 ◽  
Author(s):  
Jonathan Thirman ◽  
Elric Engelage ◽  
Stefan M. Huber ◽  
Martin Head-Gordon
Keyword(s):  
Charge Transfer ◽  
Bond Strength ◽  
Halogen Bond ◽  
Decomposition Analysis ◽  
Halogen Bonding ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Pauli Repulsion

Variational energy decomposition analysis establishes charge-transfer as the origin of halogen bond strength differences that go against electrostatics.

scholarly journals Through-Bond and Through-Space Interactions in [2,2]Cyclophanes

2021 ◽  
Author(s):  
Sérgio Galembeck ◽  
Renato Orenha ◽  
Rafael Madeira ◽  
Letícia Peixoto ◽  
Renato Parreira
Keyword(s):  
Electron Density ◽  
Noncovalent Interactions ◽  
Topological Analysis ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Relative Importance ◽  
Energy Decomposition ◽  
Covalent Contribution ◽  
Pauli Repulsion ◽  
Open Question

The interpretation of the distortions of the electron distribution in [2,2]cyclophanes (22-CPs) is controversial. Some studies indicate that there is an accumulation of electron density (ρ) outside the cavity of 22-CPs. The nature of through-space (ts) interaction is still under debate. The relative importance of ts and through-bond (tb) is an open question. In an attempt to clarify these points, we have investigated five 22-CPs and their corresponding toluene dimers by molecular orbitals analysis, electron density difference analysis, some topological analysis of ρ (quantum theory of atoms in molecules (QTAIM), electron localization function (ELF) and noncovalent interactions (NCI)), and energy decomposition analysis with natural orbitals for chemical valence (EDA-NOCV). ρ is concentrated inside the inter-ring region. All the analyses indicated that ts is predominant. The ts is composed by attractive dispersion and Pauli repulsion, with a small covalent contribution. Except for 1 and 6, all the compounds present inter-ring bond paths.

scholarly journals Water Adlayers on Noble Metal Surfaces: Insights from Energy Decomposition Analysis

2020 ◽  
Author(s):  
Paul Clabaut ◽  
Ruben Staub ◽  
Joachim Galiana ◽  
Elise Antonetti ◽  
Stephan Steinmann
Keyword(s):  
Charge Transfer ◽  
Noble Metal ◽  
Metal Surfaces ◽  
Decomposition Analysis ◽  
Function Technique ◽  
Energy Decomposition Analysis ◽  
Water Molecules ◽  
Energy Decomposition ◽  
Small Surface ◽  
Many Body Interactions

Water molecules adsorbed on noble metal surfaces are of fundamental interest in surface science, heterogeneous catalysis and as a model for the metal/water interface. Herein, we analyse 27 water structures adsorbed on five noble metal surfaces (Cu, Ag, Au, Pd, Pt) via density functional theory and energy decomposition analysis based on the block localized wave function technique. The structures, ranging from the monomers to ice adlayers, reveal that the charge-transfer from water to the surface is nearly independent from the charge-transfer between the water molecules, while the polarization energies are cooperative. Dense water-water networks with small surface dipoles, such as the sqrt(39) x sqrt(39) unit cell (experimentally observed on Pt(111) ) are favored compared to the highly ordered and popular H<sup>up</sup> and H<sup>down</sup> phases. The second main result of our study is that the many-body interactions, which stabilize the water assemblies on the metal surfaces, are dominated by the polarization energies, with the charge-transfer scaling with the polarization energies. Hence, if an empirical model could be found that reproduces the polarization energies, the charge-transfer could be predicted as well, opening exciting perspectives for force field development.

scholarly journals Water Adlayers on Noble Metal Surfaces: Insights from Energy Decomposition Analysis

2020 ◽  
Author(s):  
Paul Clabaut ◽  
Ruben Staub ◽  
Joachim Galiana ◽  
Elise Antonetti ◽  
Stephan Steinmann
Keyword(s):  
Charge Transfer ◽  
Noble Metal ◽  
Metal Surfaces ◽  
Decomposition Analysis ◽  
Function Technique ◽  
Energy Decomposition Analysis ◽  
Water Molecules ◽  
Energy Decomposition ◽  
Small Surface ◽  
Many Body Interactions

Water molecules adsorbed on noble metal surfaces are of fundamental interest in surface science, heterogeneous catalysis and as a model for the metal/water interface. Herein, we analyse 27 water structures adsorbed on five noble metal surfaces (Cu, Ag, Au, Pd, Pt) via density functional theory and energy decomposition analysis based on the block localized wave function technique. The structures, ranging from the monomers to ice adlayers, reveal that the charge-transfer from water to the surface is nearly independent from the charge-transfer between the water molecules, while the polarization energies are cooperative. Dense water-water networks with small surface dipoles, such as the sqrt(39) x sqrt(39) unit cell (experimentally observed on Pt(111) ) are favored compared to the highly ordered and popular H<sup>up</sup> and H<sup>down</sup> phases. The second main result of our study is that the many-body interactions, which stabilize the water assemblies on the metal surfaces, are dominated by the polarization energies, with the charge-transfer scaling with the polarization energies. Hence, if an empirical model could be found that reproduces the polarization energies, the charge-transfer could be predicted as well, opening exciting perspectives for force field development.

The interaction between carboplatin anticancer drug and B12N12 nano-cluster: A computational investigation

2021 ◽  
pp. 1-10
Author(s):  
Mozhdeh Shabani ◽  
Reza Ghiasi ◽  
Karim Zare ◽  
Reza Fazaeli
Keyword(s):  
Charge Transfer ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Computational Investigation ◽  
Charge Decomposition Analysis ◽  
Bonding Interaction ◽  
Extended Charge ◽  
Cluster A ◽  
Nano Cluster

This study investigated the interaction between B12N12 nano-cluster and carboplatin complex using B3P86 functional. Two interaction modes between B12N12 nano-cluster and carboplatin complex were considered. The bonding interaction between the B12N12 nano-cluster and carboplatin complex was examined through energy decomposition analysis (EDA). Also, Shubin Liu’s energy decomposition analysis (EDA-SBL) is used to study the source of energy differences between various isomers of B12N12  ...  carboplatin complex. Charge transfer between fragments were illustrated with electrophilicity-based charge transfer (ECT) and extended charge decomposition analysis (ECDA). The quantum theory of atoms in molecules (QTAIM) analysis was applied to assess the Pt-B and Pt-N bonds within B12N12  ...  carboplatin complex.

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