Synthesis, spectral analysis, molecular docking and DFT studies of 3-(2, 6-dichlorophenyl)-acrylamide and its dimer through QTAIM approach.
| Autor: | Shukla AK; Department of Chemistry, Babasaheb Bhimrao Ambedkar University (A Central University), Lucknow 226025, Uttar Pradesh, India., Chaudhary AP; Department of Chemistry, Udai Pratap College (An Autonomous Institution) Varanasi, Uttar Pradesh, India 221002., Pandey J; Department of Chemistry, Babasaheb Bhimrao Ambedkar University (A Central University), Lucknow 226025, Uttar Pradesh, India. |
|---|---|
| Jazyk: | angličtina |
| Zdroj: | Heliyon [Heliyon] 2020 Oct 03; Vol. 6 (10), pp. e05016. Date of Electronic Publication: 2020 Oct 03 (Print Publication: 2020). |
| DOI: | 10.1016/j.heliyon.2020.e05016 |
| Abstrakt: | 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 (β (© 2020 The Authors.) |
| Databáze: | MEDLINE |
| Externí odkaz: |
|