Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl
We are reporting theoretical concepts and biological activity of benomyl using different techniques. The molecular orbital contributions are studied by using Total Density of States (TDOS) analysis. The chemical reactivity of the molecule have been determined with the help of global reactivity descr...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2022-11-01
|
| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844022027050 |
| _version_ | 1828125361949376512 |
|---|---|
| author | G.P. Sheeja Mol D. Aruldhas I. Hubert Joe |
| author_facet | G.P. Sheeja Mol D. Aruldhas I. Hubert Joe |
| author_sort | G.P. Sheeja Mol |
| collection | DOAJ |
| description | We are reporting theoretical concepts and biological activity of benomyl using different techniques. The molecular orbital contributions are studied by using Total Density of States (TDOS) analysis. The chemical reactivity of the molecule have been determined with the help of global reactivity descriptors. Molecular electrostatic potential is calculated by the density functional method and predicts the most reactive part in the molecule. In-silico molecular analysis is conducted for Benomyl compound. |
| first_indexed | 2024-04-11T15:19:23Z |
| format | Article |
| id | doaj.art-763a13b7b04f498b9935032574d51f19 |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-04-11T15:19:23Z |
| publishDate | 2022-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-763a13b7b04f498b9935032574d51f192022-12-22T04:16:25ZengElsevierHeliyon2405-84402022-11-01811e11417Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomylG.P. Sheeja Mol0D. Aruldhas1I. Hubert Joe2PG Department of Physics, St. Joseph's College for Women, Alappuzha 688001, Kerala, India; Corresponding author.Department of Physics & Research Centre, Nesamony Memorial Christian College, Marthandam 629165, Tamil Nadu, IndiaDepartment of Physics, University of Kerala, Kariavattom, Thiruvananthapuram 695581, Kerala, IndiaWe are reporting theoretical concepts and biological activity of benomyl using different techniques. The molecular orbital contributions are studied by using Total Density of States (TDOS) analysis. The chemical reactivity of the molecule have been determined with the help of global reactivity descriptors. Molecular electrostatic potential is calculated by the density functional method and predicts the most reactive part in the molecule. In-silico molecular analysis is conducted for Benomyl compound.http://www.sciencedirect.com/science/article/pii/S2405844022027050BenomylTotal density of statesGlobal reactivity descriptorsIn-silico |
| spellingShingle | G.P. Sheeja Mol D. Aruldhas I. Hubert Joe Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl Heliyon Benomyl Total density of states Global reactivity descriptors In-silico |
| title | Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl |
| title_full | Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl |
| title_fullStr | Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl |
| title_full_unstemmed | Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl |
| title_short | Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl |
| title_sort | chemical reactivity molecular electrostatic potential and in silico analysis on benzimidazole fungicide benomyl |
| topic | Benomyl Total density of states Global reactivity descriptors In-silico |
| url | http://www.sciencedirect.com/science/article/pii/S2405844022027050 |
| work_keys_str_mv | AT gpsheejamol chemicalreactivitymolecularelectrostaticpotentialandinsilicoanalysisonbenzimidazolefungicidebenomyl AT daruldhas chemicalreactivitymolecularelectrostaticpotentialandinsilicoanalysisonbenzimidazolefungicidebenomyl AT ihubertjoe chemicalreactivitymolecularelectrostaticpotentialandinsilicoanalysisonbenzimidazolefungicidebenomyl |