Cargando…
Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications
Due to numerous pharmaceutical and biological activities hydrazone (TC) based materials, it was important to investigate quantum chemical studies such as Density functional theory (DFT) calculations, natural bond orbital (NBO) analysis, molecular electrostatic potential (MESP), and local reactivity...
Autores principales: | , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Springer US
2022
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9402755/ https://www.ncbi.nlm.nih.gov/pubmed/35737283 http://dx.doi.org/10.1007/s10895-022-03000-6 |
_version_ | 1784773228491702272 |
---|---|
author | Sakr, Mahmoud A. S. Sherbiny, Farag F. El-Etrawy, Abd-Allah Sh. |
author_facet | Sakr, Mahmoud A. S. Sherbiny, Farag F. El-Etrawy, Abd-Allah Sh. |
author_sort | Sakr, Mahmoud A. S. |
collection | PubMed |
description | Due to numerous pharmaceutical and biological activities hydrazone (TC) based materials, it was important to investigate quantum chemical studies such as Density functional theory (DFT) calculations, natural bond orbital (NBO) analysis, molecular electrostatic potential (MESP), and local reactivity usage Fukui function for six TC derivatives compounds. DFT, NBO, MESP, and local reactivity calculations were obtained via utilizing CAM-Becke's three-parameter functional and Leee Yange Parr (CAM-B3LYP) functional and 6-311G + + (2d, 2p) basis set. Optimized molecular structures for all studied compounds were obtained usage the DFT/CAM-B3LYP/6-311G + + (2d, 2p) method. In addition, the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), energy gap (E(g)), light harvest efficiency (LHE), and open-circuit voltage (Voc) of all studied MSs are calculated and illustrated. These properties indicate that these molecular modeling structures as good candidates for utilization in organic DSSCs. The calculated spectroscopic investigations of hydrazine derivatives have been obtained by applying the TD/CAM-B3LYP/6-311G + + (2d, 2p) method. the calculated UV–Vis absorption spectra for molecular structures under study show nice correlations with experimental spectra. |
format | Online Article Text |
id | pubmed-9402755 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Springer US |
record_format | MEDLINE/PubMed |
spelling | pubmed-94027552022-08-26 Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications Sakr, Mahmoud A. S. Sherbiny, Farag F. El-Etrawy, Abd-Allah Sh. J Fluoresc Review Due to numerous pharmaceutical and biological activities hydrazone (TC) based materials, it was important to investigate quantum chemical studies such as Density functional theory (DFT) calculations, natural bond orbital (NBO) analysis, molecular electrostatic potential (MESP), and local reactivity usage Fukui function for six TC derivatives compounds. DFT, NBO, MESP, and local reactivity calculations were obtained via utilizing CAM-Becke's three-parameter functional and Leee Yange Parr (CAM-B3LYP) functional and 6-311G + + (2d, 2p) basis set. Optimized molecular structures for all studied compounds were obtained usage the DFT/CAM-B3LYP/6-311G + + (2d, 2p) method. In addition, the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), energy gap (E(g)), light harvest efficiency (LHE), and open-circuit voltage (Voc) of all studied MSs are calculated and illustrated. These properties indicate that these molecular modeling structures as good candidates for utilization in organic DSSCs. The calculated spectroscopic investigations of hydrazine derivatives have been obtained by applying the TD/CAM-B3LYP/6-311G + + (2d, 2p) method. the calculated UV–Vis absorption spectra for molecular structures under study show nice correlations with experimental spectra. Springer US 2022-06-23 2022 /pmc/articles/PMC9402755/ /pubmed/35737283 http://dx.doi.org/10.1007/s10895-022-03000-6 Text en © The Author(s) 2022 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . |
spellingShingle | Review Sakr, Mahmoud A. S. Sherbiny, Farag F. El-Etrawy, Abd-Allah Sh. Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications |
title | Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications |
title_full | Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications |
title_fullStr | Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications |
title_full_unstemmed | Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications |
title_short | Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications |
title_sort | hydrazone-based materials; dft, td-dft, nbo analysis, fukui function, mesp analysis, and solar cell applications |
topic | Review |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9402755/ https://www.ncbi.nlm.nih.gov/pubmed/35737283 http://dx.doi.org/10.1007/s10895-022-03000-6 |
work_keys_str_mv | AT sakrmahmoudas hydrazonebasedmaterialsdfttddftnboanalysisfukuifunctionmespanalysisandsolarcellapplications AT sherbinyfaragf hydrazonebasedmaterialsdfttddftnboanalysisfukuifunctionmespanalysisandsolarcellapplications AT eletrawyabdallahsh hydrazonebasedmaterialsdfttddftnboanalysisfukuifunctionmespanalysisandsolarcellapplications |