Synthesis, reaction pathways, homa, TG/DSC, spectroscopic and quantum computational analysis of (2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one
(2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one, on its various biological application, its 3-Benzyloxychalcone derivatives were synthesized using Claisen-Schmidt condensation techniques. The target molecule was simulated with the transient coordinate analysis embedded in the quantum mechanical...
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Elsevier B.V.
2022
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| author | Anbukarasi, K. Xavier, S. Jamalis, Joazaizulfazli Sebastian, S. Paularokiadoss, Francisxavier Periandy, Sengeny Rajkumar, Richard |
| author_facet | Anbukarasi, K. Xavier, S. Jamalis, Joazaizulfazli Sebastian, S. Paularokiadoss, Francisxavier Periandy, Sengeny Rajkumar, Richard |
| author_sort | Anbukarasi, K. |
| collection | ePrints |
| description | (2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one, on its various biological application, its 3-Benzyloxychalcone derivatives were synthesized using Claisen-Schmidt condensation techniques. The target molecule was simulated with the transient coordinate analysis embedded in the quantum mechanical methods and reaction graph was plotted. The most attractive site where the reaction takes has been identified. The molecule was optimized to the minimum state. The deviations of bond length, bond angle in comparison with the XRD data were discussed. And wavenumbers of the molecule were analysed and corresponding vibrational modes were assigned. The charge of the global molecule and local atoms were discussed with Mulliken and Natural charges and Fukui functions, respectively.The chemical shift of the 13C and proton were analysed in NMR supported by GIAO method embedded in the Gaussian 09W software. The UV analysis were made with the experimental and ?max was identified. Various reactive nature of the compounds was discussed with the reactive help calculations of the reactive descriptors. HOMA studies confirmed the aromaticity, cyclicity, degrees of cycle unsaturation and cycle condensation in poly cyclic systems. The molecule was also analysed its stability and disintegration with respect the temperature applying TG/DSC analysis. The molecule was docked with three cancer protein–Breast (Protein id 3HB5), prostate (Protein: 6XXO) and lung cancer (protein: 6CDX). |
| first_indexed | 2024-03-05T21:31:17Z |
| format | Article |
| id | utm.eprints-104679 |
| institution | Universiti Teknologi Malaysia - ePrints |
| last_indexed | 2024-03-05T21:31:17Z |
| publishDate | 2022 |
| publisher | Elsevier B.V. |
| record_format | dspace |
| spelling | utm.eprints-1046792024-02-25T02:44:31Z http://eprints.utm.my/104679/ Synthesis, reaction pathways, homa, TG/DSC, spectroscopic and quantum computational analysis of (2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one Anbukarasi, K. Xavier, S. Jamalis, Joazaizulfazli Sebastian, S. Paularokiadoss, Francisxavier Periandy, Sengeny Rajkumar, Richard QD Chemistry (2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one, on its various biological application, its 3-Benzyloxychalcone derivatives were synthesized using Claisen-Schmidt condensation techniques. The target molecule was simulated with the transient coordinate analysis embedded in the quantum mechanical methods and reaction graph was plotted. The most attractive site where the reaction takes has been identified. The molecule was optimized to the minimum state. The deviations of bond length, bond angle in comparison with the XRD data were discussed. And wavenumbers of the molecule were analysed and corresponding vibrational modes were assigned. The charge of the global molecule and local atoms were discussed with Mulliken and Natural charges and Fukui functions, respectively.The chemical shift of the 13C and proton were analysed in NMR supported by GIAO method embedded in the Gaussian 09W software. The UV analysis were made with the experimental and ?max was identified. Various reactive nature of the compounds was discussed with the reactive help calculations of the reactive descriptors. HOMA studies confirmed the aromaticity, cyclicity, degrees of cycle unsaturation and cycle condensation in poly cyclic systems. The molecule was also analysed its stability and disintegration with respect the temperature applying TG/DSC analysis. The molecule was docked with three cancer protein–Breast (Protein id 3HB5), prostate (Protein: 6XXO) and lung cancer (protein: 6CDX). Elsevier B.V. 2022 Article PeerReviewed Anbukarasi, K. and Xavier, S. and Jamalis, Joazaizulfazli and Sebastian, S. and Paularokiadoss, Francisxavier and Periandy, Sengeny and Rajkumar, Richard (2022) Synthesis, reaction pathways, homa, TG/DSC, spectroscopic and quantum computational analysis of (2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one. Journal of Molecular Structure, 12495 (NA). NA-NA. ISSN 0022-2860 http://dx.doi.org/10.1016/j.molstruc.2021.131580 DOI : 10.1016/j.molstruc.2021.131580 |
| spellingShingle | QD Chemistry Anbukarasi, K. Xavier, S. Jamalis, Joazaizulfazli Sebastian, S. Paularokiadoss, Francisxavier Periandy, Sengeny Rajkumar, Richard Synthesis, reaction pathways, homa, TG/DSC, spectroscopic and quantum computational analysis of (2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one |
| title | Synthesis, reaction pathways, homa, TG/DSC, spectroscopic and quantum computational analysis of (2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one |
| title_full | Synthesis, reaction pathways, homa, TG/DSC, spectroscopic and quantum computational analysis of (2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one |
| title_fullStr | Synthesis, reaction pathways, homa, TG/DSC, spectroscopic and quantum computational analysis of (2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one |
| title_full_unstemmed | Synthesis, reaction pathways, homa, TG/DSC, spectroscopic and quantum computational analysis of (2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one |
| title_short | Synthesis, reaction pathways, homa, TG/DSC, spectroscopic and quantum computational analysis of (2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one |
| title_sort | synthesis reaction pathways homa tg dsc spectroscopic and quantum computational analysis of 2e 3 3 benzyloxy phenyl l phenyl 2 propen l one |
| topic | QD Chemistry |
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