Ontology highlight
ABSTRACT:
SUBMITTER: Shukla AK
PROVIDER: S-EPMC7533364 | biostudies-literature | 2020 Oct
REPOSITORIES: biostudies-literature
Shukla Akhilesh Kumar AK Chaudhary Aniruddh Prasad AP Pandey Jyoti J
Heliyon 20201003 10
In this paper, an experimental study of (<i>E</i>)-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, <i>ρ(r)</i> acquired from the Bader's QTAIM tool are determined, quantitatively. The bond paths are shown to persist for a range of five ...[more]