Exploiting the Role of Molecular Electrostatic Potential, Deformation Density, Topology, and Energetics in the Characterization of S···N and Cl···N Supramolecular Motifs in Crystalline Triazolothiadiazoles

2016 ◽  
Vol 16 (3) ◽  
pp. 1371-1386 ◽  
Author(s):  
Imtiaz Khan ◽  
Piyush Panini ◽  
Salah Ud-Din Khan ◽  
Usman Ali Rana ◽  
Hina Andleeb ◽  
...  
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Density Topology ◽  
Supramolecular Motifs ◽  
Deformation Density

scholarly journals On the Importance of Halogen Bonding Interactions in Two X-ray Structures Containing All Four (F, Cl, Br, I) Halogen Atoms

Crystals ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 1406
Author(s):  
Dmitriy F. Mertsalov ◽  
Rosa M. Gomila ◽  
Vladimir P. Zaytsev ◽  
Mikhail S. Grigoriev ◽  
Eugeniya V. Nikitina ◽  
...  
Keyword(s):  
Electrostatic Potential ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Halogen Bonding ◽  
Noncovalent Interaction ◽  
Functional Theory ◽  
X Ray ◽  
Halogen Atoms ◽  
Interaction Plot

This manuscript reports the synthesis and X-ray characterization of two octahydro-1H-4,6-epoxycyclopenta[c]pyridin-1-one derivatives that contain the four most abundant halogen atoms (Ha) in the structure with the aim of studying the formation of Ha···Ha halogen bonding interactions. The anisotropy of electron density at the heavier halogen atoms provokes the formation of multiple Ha···Ha contacts in the solid state. That is, the heavier Ha-atoms exhibit a region of positive electrostatic potential (σ-hole) along the C–Ha bond and a belt of negative electrostatic potential (σ-lumps) around the atoms. The halogen bonding assemblies in both compounds were analyzed using density functional theory (DFT) calculations, molecular electrostatic potential (MEP) surfaces, the quantum theory of “atom-in-molecules” (QTAIM), the noncovalent interaction plot (NCIplot), and the electron localization function (ELF).

Critical Role of Molecular Electrostatic Potential on Charge Generation in Organic Solar Cells

2018 ◽  
Vol 36 (6) ◽  
pp. 491-494 ◽  
Author(s):  
Huifeng Yao ◽  
Deping Qian ◽  
Hao Zhang ◽  
Yunpeng Qin ◽  
Bowei Xu ◽  
...  
Keyword(s):  
Solar Cells ◽  
Electrostatic Potential ◽  
Organic Solar Cells ◽  
Molecular Electrostatic Potential ◽  
Critical Role ◽  
Charge Generation

The role of the σ-holes in stability of non-bonded chalcogenide⋯benzene interactions: the ground and excited states

2018 ◽  
Vol 20 (1) ◽  
pp. 299-306 ◽  
Author(s):  
Robert Sedlak ◽  
Saltuk M. Eyrilmez ◽  
Pavel Hobza ◽  
Dana Nachtigallova
Keyword(s):  
Excited States ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Electronic Excitation

Different characters of molecular electrostatic potential (MEP) in the ground and excited states of chalcogenides are responsible for changes in conformer stability of T-shape and stacked non-bonded chalcogenide–benzene complexes upon electronic excitation.

scholarly journals van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

2020 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Visual Analysis ◽  
Weak Interactions ◽  
Van Der Waals ◽  
Dynamics Simulation ◽  
Practical Implementation ◽  
Spatial Distribution Function ◽  
Definition Of

Electrostatic and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other species, while the role of vdW potential is less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its practical implementation, and demonstrate its important value by visual analysis and comparing it with spatial distribution function obtained via molecular dynamics simulation. We hope this work can arouse researchers' attention to van der Waals potential and promote its application in practical studies of weak interaction. Calculation, visualization and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn (http://sobereva.com/multiwfn).

scholarly journals Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3289
Author(s):  
Shridhar R. Gadre ◽  
Cherumuttathu H. Suresh ◽  
Neetha Mohan
Keyword(s):  
Electrostatic Potential ◽  
Critical Points ◽  
Reaction Mechanisms ◽  
Molecular Electrostatic Potential ◽  
Lone Pair ◽  
Topology Analysis ◽  
Molecular Electron ◽  
Molecular Bonding ◽  
Robust Prediction

Following the pioneering investigations of Bader on the topology of molecular electron density, the topology analysis of its sister field viz. molecular electrostatic potential (MESP) was taken up by the authors’ groups. Through these studies, MESP topology emerged as a powerful tool for exploring molecular bonding and reactivity patterns. The MESP topology features are mapped in terms of its critical points (CPs), such as bond critical points (BCPs), while the minima identify electron-rich locations, such as lone pairs and π-bonds. The gradient paths of MESP vividly bring out the atoms-in-molecule picture of neutral molecules and anions. The MESP-based characterization of a molecule in terms of electron-rich and -deficient regions provides a robust prediction about its interaction with other molecules. This leads to a clear picture of molecular aggregation, hydrogen bonding, lone pair–π interactions, π-conjugation, aromaticity and reaction mechanisms. This review summarizes the contributions of the authors’ groups over the last three decades and those of the other active groups towards understanding chemical bonding, molecular recognition, and reactivity through topology analysis of MESP.

scholarly journals Van Der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

2020 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Visual Analysis ◽  
Weak Interactions ◽  
Van Der Waals ◽  
Dynamics Simulation ◽  
Practical Implementation ◽  
Spatial Distribution Function ◽  
Definition Of

Electrostatic and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other species, while the role of vdW potential is less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its practical implementation, and demonstrate its important value by visual analysis and comparing it with spatial distribution function obtained via molecular dynamics simulation. We hope this work can arouse researchers' attention to van der Waals potential and promote its application in practical studies of weak interaction. Calculation, visualization and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn (http://sobereva.com/multiwfn).

scholarly journals van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

2020 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Visual Analysis ◽  
Weak Interactions ◽  
Van Der Waals ◽  
Dynamics Simulation ◽  
Practical Implementation ◽  
Spatial Distribution Function ◽  
Definition Of

Electrostatic and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other species, while the role of vdW potential is less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its practical implementation, and demonstrate its important value by visual analysis and comparing it with spatial distribution function obtained via molecular dynamics simulation. We hope this work can arouse researchers' attention to van der Waals potential and promote its application in practical studies of weak interaction. Calculation, visualization and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn (http://sobereva.com/multiwfn).

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