Title
Spectral investigations, DFT computations and molecular docking studies of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-{3-[4-(2-methylphenyl)piperazin-1- yl]propyl}-4-azatricyclo<tex>$\left[5.2.1.0^{2,6}\right]$</tex>dec-8-ene-3,5-dione Spectral investigations, DFT computations and molecular docking studies of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-{3-[4-(2-methylphenyl)piperazin-1- yl]propyl}-4-azatricyclo<tex>$\left[5.2.1.0^{2,6}\right]$</tex>dec-8-ene-3,5-dione
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Journal of molecular structure. - Amsterdam
Volume/pages
1098(2015) , p. 130-145
ISSN
0022-2860
ISI
000360870100018
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of the title compound have been investigated experimentally and theoretically. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analysed using NBO analysis. The hyperpolarisability calculation reveals the present material has a reasonably good propensity for nonlinear optical activity. Due to the different potential biological activity of the title compound, molecular docking study is also reported and the compound might exhibit inhibitory activity against human M-2 muscarinic acetylcholine receptor. (C) 2015 Elsevier B.V. All rights reserved.
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