Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one
The compound (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one (DClTP) was synthesized and analyzed using FT-IR, FT-Raman and 1H and13C NMR spectroscopic tools. The Gaussian computations were carried out by DFT method using B3LYP functional and 6–311G(d,p) as basis sets. The 13CNMR...
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my.utm.968902022-08-28T03:41:20Z http://eprints.utm.my/id/eprint/96890/ Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one Margreat, S. Sangeetha Ramalingam, S. Al-Maqtari, Helmi Mohammed Jamalis, Joazaizulfazli Sebastian, S. Periandy, S. Xavier, S. QD Chemistry The compound (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one (DClTP) was synthesized and analyzed using FT-IR, FT-Raman and 1H and13C NMR spectroscopic tools. The Gaussian computations were carried out by DFT method using B3LYP functional and 6–311G(d,p) as basis sets. The 13CNMR and 1H NMR were calculated by using the Gauge Independent Atomic Orbital (GIAO) method. AIM topology analysis was done on the molecule. NBO analysis was used to study the donor – acceptor interaction in the molecule. Chemical reactive site of the molecule was analyzed in MEP profile. The significance of Mulliken charge in the molecule and corresponding charge in Fukui function were also discussed. The different density of states was also computed by the same method. Various thermodynamic parameters were also discussed at various temperatures. Molecular docking was carried out using Autodock programming package for DClTP compound which exhibits the inhibitor human chorionic gonadotropin protein. Elsevier B.V. 2021 Article PeerReviewed Margreat, S. Sangeetha and Ramalingam, S. and Al-Maqtari, Helmi Mohammed and Jamalis, Joazaizulfazli and Sebastian, S. and Periandy, S. and Xavier, S. (2021) Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one. Chemical Data Collections, 33 (NA). pp. 1-24. ISSN 2405-8300 http://dx.doi.org/10.1016/j.cdc.2021.100701 DOI : 10.1016/j.cdc.2021.100701 |
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QD Chemistry Margreat, S. Sangeetha Ramalingam, S. Al-Maqtari, Helmi Mohammed Jamalis, Joazaizulfazli Sebastian, S. Periandy, S. Xavier, S. Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one |
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The compound (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one (DClTP) was synthesized and analyzed using FT-IR, FT-Raman and 1H and13C NMR spectroscopic tools. The Gaussian computations were carried out by DFT method using B3LYP functional and 6–311G(d,p) as basis sets. The 13CNMR and 1H NMR were calculated by using the Gauge Independent Atomic Orbital (GIAO) method. AIM topology analysis was done on the molecule. NBO analysis was used to study the donor – acceptor interaction in the molecule. Chemical reactive site of the molecule was analyzed in MEP profile. The significance of Mulliken charge in the molecule and corresponding charge in Fukui function were also discussed. The different density of states was also computed by the same method. Various thermodynamic parameters were also discussed at various temperatures. Molecular docking was carried out using Autodock programming package for DClTP compound which exhibits the inhibitor human chorionic gonadotropin protein. |
format |
Article |
author |
Margreat, S. Sangeetha Ramalingam, S. Al-Maqtari, Helmi Mohammed Jamalis, Joazaizulfazli Sebastian, S. Periandy, S. Xavier, S. |
author_facet |
Margreat, S. Sangeetha Ramalingam, S. Al-Maqtari, Helmi Mohammed Jamalis, Joazaizulfazli Sebastian, S. Periandy, S. Xavier, S. |
author_sort |
Margreat, S. Sangeetha |
title |
Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one |
title_short |
Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one |
title_full |
Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one |
title_fullStr |
Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one |
title_full_unstemmed |
Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one |
title_sort |
synthesis, spectroscopic, quantum computation, electronic, aim, wavefunction (elf, lol) and molecular docking investigation on (e)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one |
publisher |
Elsevier B.V. |
publishDate |
2021 |
url |
http://eprints.utm.my/id/eprint/96890/ http://dx.doi.org/10.1016/j.cdc.2021.100701 |
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1743107042235645952 |
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13.160551 |