Synthesis, spectral analysis, molecular docking and DFT studies of 3-(2, 6-dichlorophenyl)-acrylamide and its dimer through QTAIM approach
In this paper, an experimental study of (E)-3-(2,6-dichlorophenyl)-acrylamide and its associated dimer were analysed with molecular docking, DFT and QTAIM approach. To spot, describe, and measure the non-covalent interactions (NCIs) of the atoms in the molecules of the monomer and its dimer, some im...
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| Format: | Article |
| Language: | English |
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Elsevier
2020-10-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844020318594 |
| _version_ | 1818115972187291648 |
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| author | Akhilesh Kumar Shukla Aniruddh Prasad Chaudhary Jyoti Pandey |
| author_facet | Akhilesh Kumar Shukla Aniruddh Prasad Chaudhary Jyoti Pandey |
| author_sort | Akhilesh Kumar Shukla |
| collection | DOAJ |
| description | In this paper, an experimental study of (E)-3-(2,6-dichlorophenyl)-acrylamide and its associated dimer were analysed with molecular docking, DFT and QTAIM approach. To spot, describe, and measure the non-covalent interactions (NCIs) of the atoms in the molecules of the monomer and its dimer, some important topological parameters of the charge densities, ρ(r) acquired from the Bader's QTAIM tool are determined, quantitatively. The bond paths are shown to persist for a range of five types of NCIs such as weak conventional (C-H···Cl) and nonconventional (C-O···C and N-O···Cl), medium (N-H···Cl) and strong O-H···O NCIs revealed by the existence of BCPs (ranging from 1.921 - 3.259 Å). A comprehensive explanation of the spectroscopic data like vibrational, electronic, and NMR spectra is reported along with the NLO, reactivity. Hydroxamic acid exhibited an excellent nonlinear optical activity (β0 = 14.8098 × 10−30). To predict the various reactive sites in the molecule, molecular electrostatic potential diagrams were displayed. |
| first_indexed | 2024-12-11T04:15:06Z |
| format | Article |
| id | doaj.art-0e6eb408f1134930a4867d1849be8cd1 |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-12-11T04:15:06Z |
| publishDate | 2020-10-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-0e6eb408f1134930a4867d1849be8cd12022-12-22T01:21:16ZengElsevierHeliyon2405-84402020-10-01610e05016Synthesis, spectral analysis, molecular docking and DFT studies of 3-(2, 6-dichlorophenyl)-acrylamide and its dimer through QTAIM approachAkhilesh Kumar Shukla0Aniruddh Prasad Chaudhary1Jyoti Pandey2Department of Chemistry, Babasaheb Bhimrao Ambedkar University (A Central University), Lucknow 226025, Uttar Pradesh, IndiaDepartment of Chemistry, Udai Pratap College (An Autonomous Institution) Varanasi, Uttar Pradesh, India 221002Department of Chemistry, Babasaheb Bhimrao Ambedkar University (A Central University), Lucknow 226025, Uttar Pradesh, India; Corresponding author.In this paper, an experimental study of (E)-3-(2,6-dichlorophenyl)-acrylamide and its associated dimer were analysed with molecular docking, DFT and QTAIM approach. To spot, describe, and measure the non-covalent interactions (NCIs) of the atoms in the molecules of the monomer and its dimer, some important topological parameters of the charge densities, ρ(r) acquired from the Bader's QTAIM tool are determined, quantitatively. The bond paths are shown to persist for a range of five types of NCIs such as weak conventional (C-H···Cl) and nonconventional (C-O···C and N-O···Cl), medium (N-H···Cl) and strong O-H···O NCIs revealed by the existence of BCPs (ranging from 1.921 - 3.259 Å). A comprehensive explanation of the spectroscopic data like vibrational, electronic, and NMR spectra is reported along with the NLO, reactivity. Hydroxamic acid exhibited an excellent nonlinear optical activity (β0 = 14.8098 × 10−30). To predict the various reactive sites in the molecule, molecular electrostatic potential diagrams were displayed.http://www.sciencedirect.com/science/article/pii/S2405844020318594Organic chemistryTheoretical chemistryHydroxamic acidHOMO-LUMONLOQTAIM |
| spellingShingle | Akhilesh Kumar Shukla Aniruddh Prasad Chaudhary Jyoti Pandey Synthesis, spectral analysis, molecular docking and DFT studies of 3-(2, 6-dichlorophenyl)-acrylamide and its dimer through QTAIM approach Heliyon Organic chemistry Theoretical chemistry Hydroxamic acid HOMO-LUMO NLO QTAIM |
| title | Synthesis, spectral analysis, molecular docking and DFT studies of 3-(2, 6-dichlorophenyl)-acrylamide and its dimer through QTAIM approach |
| title_full | Synthesis, spectral analysis, molecular docking and DFT studies of 3-(2, 6-dichlorophenyl)-acrylamide and its dimer through QTAIM approach |
| title_fullStr | Synthesis, spectral analysis, molecular docking and DFT studies of 3-(2, 6-dichlorophenyl)-acrylamide and its dimer through QTAIM approach |
| title_full_unstemmed | Synthesis, spectral analysis, molecular docking and DFT studies of 3-(2, 6-dichlorophenyl)-acrylamide and its dimer through QTAIM approach |
| title_short | Synthesis, spectral analysis, molecular docking and DFT studies of 3-(2, 6-dichlorophenyl)-acrylamide and its dimer through QTAIM approach |
| title_sort | synthesis spectral analysis molecular docking and dft studies of 3 2 6 dichlorophenyl acrylamide and its dimer through qtaim approach |
| topic | Organic chemistry Theoretical chemistry Hydroxamic acid HOMO-LUMO NLO QTAIM |
| url | http://www.sciencedirect.com/science/article/pii/S2405844020318594 |
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