scholarly journals Theoretical Study of the N-(2,5-Methylphenyl)salicylaldimine Schiff Base Ligand: Atomic Charges, Molecular Electrostatic Potential, Nonlinear Optical (NLO) Effects and Thermodynamic Properties

2013 ◽  
Vol 57 (4) ◽  
pp. 461-471 ◽  
Author(s):  
Tugrul C. Zeyrek
Keyword(s):  
Schiff Base ◽  
Thermodynamic Properties ◽  
Electrostatic Potential ◽  
Schiff Base Ligand ◽  
Nonlinear Optical ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Atomic Charges

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

Theoretical study on the mechanism for the ESDPT process of asymmetric Schiff base ligand

2021 ◽  
Author(s):  
Zhengran Wang ◽  
Qiao Zhou ◽  
Bifa Cao ◽  
Bo Li ◽  
Lixia Zhu ◽  
...  
Keyword(s):  
Schiff Base ◽  
Schiff Base Ligand ◽  
Theoretical Study

A combined experimental and theoretical study on an ionic cobalt(III/II) complex with a Schiff base ligand

Polyhedron ◽  
2020 ◽  
Vol 182 ◽  
pp. 114432
Author(s):  
Kousik Ghosh ◽  
Tamal Dutta ◽  
Michael G.B. Drew ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Schiff Base Ligand ◽  
Theoretical Study

Theoretical Study on Molecular Electrostatic Potential of C78

2007 ◽  
Vol 25 (2) ◽  
pp. 210-214 ◽  
Author(s):  
Donglai Wang ◽  
Hongtao Shen ◽  
Yuchun Zhai
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study

scholarly journals Antituberculosis: Synthesis and theoretical study of New Schiff base ligand; 2,2'-{(5-amino-1,3-phenylene) bis[nitrilo(E)methylylidene]}dibenzene-1,4-diol

2020 ◽  
Vol 10 (5) ◽  
pp. 82-85
Author(s):  
Kamel Mokhnache ◽  
Salim Madani ◽  
Noureddine Charef
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Biological Activity ◽  
Schiff Base ◽  
Schiff Base Ligand ◽  
Theoretical Study ◽  
Biological Activities ◽  
Computer Software ◽  
Computer Aided ◽  
Drug Designing ◽  
Almost All

The ability to breathe and generate adenosine triphosphate is necessary to the persistence, physiology and pathogenesis of Mycobacterium tuberculosis that causes TuB. By doing a theoretical study of a chemical compound, Schiff Base 2,2'-{(5-amino-1,3-phenylene) bis[nitrilo(E)methylylidene]}dibenzene-1,4-diol, where almost all biological activities have been studied theoretically exploiting a computer software PASS (Prediction of Activity Spectra for Substance) for enhancing Computer Aided Drug Designing, as well as studying the class of toxicity in the human body by GUSAR software, which showed biological activity against the tuberculosis epidemic that killed many people, and a protocol was proposed for prepared and study of the properties of this compound. Keywords: GUSAR software, Synthesis, Schiff base, Tuberculosis, Toxicity, PASS prediction.

scholarly journals A Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (MEP)—A Case Study of the HF and BrCN Molecules

Molecules ◽  
2021 ◽  
Vol 26 (19) ◽  
pp. 5924
Author(s):  
Paweł Lipkowski ◽  
Justyna Kozłowska ◽  
Wojciech Bartkowiak
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Cylindrical Symmetry ◽  
Spatial Confinement ◽  
Molecular Systems ◽  
Confining Effect ◽  
Repulsive Potentials ◽  
Preliminary Study

In this theoretical study, we report on the molecular electrostatic potential (MEP) of titled molecules confined by repulsive potentials of cylindrical symmetry mimicking a topology. Our calculations show that the spatial restriction significantly changes the picture of the MEP of molecules in a quantitative and qualitative sense. In particular, the drastic changes in the MEP as a function of the strength of spatial confinement are observed for the BrCN molecule. This preliminary study is the first step in the investigation of the behavior of the MEP of molecular systems under orbital compression.

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