Solvent role in molecular structure level (TD-DFT), topology, and molecular docking studies on liquid 2′, 4′-dichloroacetophenone
The study investigated the structure, spectroscopy, and chemical reactivity of 2′,4′-dichloroacetophenone using DFT and Hartree-Fock (HF) methods. The B3LYP and LC DFT (CAM-B3LYP) methods were applied to a 6–311++G (d, p) basis set combination. The bond angles and bond lengths are appraised in depth...
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| Format: | Article |
| Language: | English |
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Elsevier
2024-12-01
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| Series: | Journal of King Saud University: Science |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S1018364724004865 |
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| author | S. Mallika B. Revathi V. Balachandran Natarajan Elangovan Ling Shing Wong Saminathan Kayarohanam Natarajan Arumugam Sinouvassane Djearamane |
| author_facet | S. Mallika B. Revathi V. Balachandran Natarajan Elangovan Ling Shing Wong Saminathan Kayarohanam Natarajan Arumugam Sinouvassane Djearamane |
| author_sort | S. Mallika |
| collection | DOAJ |
| description | The study investigated the structure, spectroscopy, and chemical reactivity of 2′,4′-dichloroacetophenone using DFT and Hartree-Fock (HF) methods. The B3LYP and LC DFT (CAM-B3LYP) methods were applied to a 6–311++G (d, p) basis set combination. The bond angles and bond lengths are appraised in depth to understand the geometrical framework. The FT-IR and FT-Raman spectra of the respective compound were analyzed within the regions of 4000–400 cm−1 respectively. The experimental spectra were compared and discussed in connection with the theoretical spectrum. The VEDA program was implemented to accomplish the vibrational assignments of all the fundamentals highlighted using the PED analysis. TD-DFT level was used to explore the essential electronic properties of LUMO and HOMO energies. To forecast reactive sites, the MEP surface was examined. NBO was computed according to the compound’s reactivity and biological requirements. The Multi-Wave Function Analyzer 3.6 was designed to examine and compare topological inquiries, specifically focusing on the LOL and ELF. The detailed investigation specifies the drug likeness and molecular docking that assisted in the prediction of the physicochemical, pharmacokinetic, and biological availability of 2′,4′-dichloroacetophenone. |
| format | Article |
| id | doaj-art-1314cedb20f04820b51ee5b285cc71b5 |
| institution | Kabale University |
| issn | 1018-3647 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of King Saud University: Science |
| spelling | doaj-art-1314cedb20f04820b51ee5b285cc71b52024-12-08T06:09:03ZengElsevierJournal of King Saud University: Science1018-36472024-12-013611103574Solvent role in molecular structure level (TD-DFT), topology, and molecular docking studies on liquid 2′, 4′-dichloroacetophenoneS. Mallika0B. Revathi1V. Balachandran2Natarajan Elangovan3Ling Shing Wong4Saminathan Kayarohanam5Natarajan Arumugam6Sinouvassane Djearamane7Centre for Research, Department of Physics, Arignar Anna Government Arts College (Affiliated to Bharathidasan University), Musiri-621211, Tiruchirappalli, Tamilnadu, IndiaCentre for Research, Department of Physics, Arignar Anna Government Arts College (Affiliated to Bharathidasan University), Musiri-621211, Tiruchirappalli, Tamilnadu, India; Corresponding author at: Centre for Research, Department of Physics, Arignar Anna Government Arts College (Affiliated to Bharathidasan University), Musiri-621211, Tiruchirappalli, Tamilnadu, India.Centre for Research, Department of Physics, Arignar Anna Government Arts College (Affiliated to Bharathidasan University), Musiri-621211, Tiruchirappalli, Tamilnadu, IndiaCentre for Global Health Research, Saveetha Medical College, Saveetha Institute of Medical and Technical Sciences, India; Research Centre for Computational and Theoretical Chemistry, Anjalam-621208, Tiruchirappalli, Tamilnadu, IndiaFaculty of Health and Life Sciences, INTI International University, Nilai 71800, MalaysiaFaculty of Bio-economics and Health Sciences, University Geomatika Malaysia, Kuala Lumpur 54200, MalaysiaDepartment of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaDepartment of Biomedical Science, Faculty of Science, University Tunku Abdul Rahman, Jalan University, Bandar Barat, Kampar 31900, Malaysia; Biomedical Research Unit and Lab Animal Research Centre, Saveetha Dental College, Saveetha Institute of Medical and Technical Sciences, Chennai 602 105, India; Corresponding author at: Department of Biomedical Science, Faculty of Science, University Tunku Abdul Rahman, Jalan University, Bandar Barat, Kampar 31900, MalaysiaThe study investigated the structure, spectroscopy, and chemical reactivity of 2′,4′-dichloroacetophenone using DFT and Hartree-Fock (HF) methods. The B3LYP and LC DFT (CAM-B3LYP) methods were applied to a 6–311++G (d, p) basis set combination. The bond angles and bond lengths are appraised in depth to understand the geometrical framework. The FT-IR and FT-Raman spectra of the respective compound were analyzed within the regions of 4000–400 cm−1 respectively. The experimental spectra were compared and discussed in connection with the theoretical spectrum. The VEDA program was implemented to accomplish the vibrational assignments of all the fundamentals highlighted using the PED analysis. TD-DFT level was used to explore the essential electronic properties of LUMO and HOMO energies. To forecast reactive sites, the MEP surface was examined. NBO was computed according to the compound’s reactivity and biological requirements. The Multi-Wave Function Analyzer 3.6 was designed to examine and compare topological inquiries, specifically focusing on the LOL and ELF. The detailed investigation specifies the drug likeness and molecular docking that assisted in the prediction of the physicochemical, pharmacokinetic, and biological availability of 2′,4′-dichloroacetophenone.http://www.sciencedirect.com/science/article/pii/S1018364724004865Vibrational assignmentsDrug-likenessNCIMolecular docking, 2′,4′-dichloroacetophenone |
| spellingShingle | S. Mallika B. Revathi V. Balachandran Natarajan Elangovan Ling Shing Wong Saminathan Kayarohanam Natarajan Arumugam Sinouvassane Djearamane Solvent role in molecular structure level (TD-DFT), topology, and molecular docking studies on liquid 2′, 4′-dichloroacetophenone Journal of King Saud University: Science Vibrational assignments Drug-likeness NCI Molecular docking, 2′,4′-dichloroacetophenone |
| title | Solvent role in molecular structure level (TD-DFT), topology, and molecular docking studies on liquid 2′, 4′-dichloroacetophenone |
| title_full | Solvent role in molecular structure level (TD-DFT), topology, and molecular docking studies on liquid 2′, 4′-dichloroacetophenone |
| title_fullStr | Solvent role in molecular structure level (TD-DFT), topology, and molecular docking studies on liquid 2′, 4′-dichloroacetophenone |
| title_full_unstemmed | Solvent role in molecular structure level (TD-DFT), topology, and molecular docking studies on liquid 2′, 4′-dichloroacetophenone |
| title_short | Solvent role in molecular structure level (TD-DFT), topology, and molecular docking studies on liquid 2′, 4′-dichloroacetophenone |
| title_sort | solvent role in molecular structure level td dft topology and molecular docking studies on liquid 2 4 dichloroacetophenone |
| topic | Vibrational assignments Drug-likeness NCI Molecular docking, 2′,4′-dichloroacetophenone |
| url | http://www.sciencedirect.com/science/article/pii/S1018364724004865 |
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