DFT Calculations Of Nitrophenyl Psoralen, A New Inhibiting Compound As Part Of Treatment Could Become Available To Reduce The Paralysis Induced By Botulinum

International Journal of Progressive Sciences and Technologies

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Title DFT Calculations Of Nitrophenyl Psoralen, A New Inhibiting Compound As Part Of Treatment Could Become Available To Reduce The Paralysis Induced By Botulinum
 
Creator Thom, Nguyen Thi
Trung, Truong Tan
 
Subject
Nitrophenyl psoralen, DFT, Botulinum.

 
Description In the given work, the structural properties of the Nitrophenyl psoralen compound were calculated within the Density Functional Theory (DFT) method using B3LYP functional and 6-311G(d,p) as the basis set. As result, the good agreement between the theoretical and the experimental geometrical parameters (bond lengths and angles). The energy of the HOMO orbital is about -0.244 eV and the energy level of the LUMO orbital is about -0.106 eV. The HOMO-LUMO energy gap of the title compound is equal to -0.138 eV.  Additionally, the frontier molecular orbitals properties (FMOs), as well as the molecular electrostatic potential (MEP) were performed and discussed.
 
Publisher International Journals of Sciences and High Technologies
 
Contributor
 
Date 2021-03-29
 
Type info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Peer-reviewed Article
 
Format application/pdf
 
Identifier https://ijpsat.ijsht-journals.org/index.php/ijpsat/article/view/2867
10.52155/ijpsat.v25.2.2867
 
Source International Journal of Progressive Sciences and Technologies; Vol 25, No 2 (2021); 349-355
2509-0119
10.52155/ijpsat.v25.2
 
Language eng
 
Relation https://ijpsat.ijsht-journals.org/index.php/ijpsat/article/view/2867/1764
 
Rights Copyright (c) 2021 Nguyen Thi Thom, Truong Tan Trung
http://creativecommons.org/licenses/by/4.0
 

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