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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2020-10-01
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| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844020318594 |