Add time:08/31/2019         Source:sciencedirect.com

The optimization and spectral (IR, 1H and 13C NMR) analysis of the synthesized chalcone derivative (2E)-3-[4-(dimethylamino) phenyl]-1-(naphthalen-2-yl) prop-2-en-1-one was carried out using DFT B3LYP/6-311G (d,p) method and compared with experimental results. The GIAO method was used to calculate 1H and 13C chemical shift. The βtot value was calculated by CAM-B3LYP method. Experimental SHG efficiency of DANP was analysed. TD-DFT method was used for absorption spectral analysis and compared with experimental result. The experimental and theoretical band gap was analysed. NBO analysis explains the molecular interactions; MEP plot was also performed. Molecular docking on hepatoprotective ability of title molecule with four different proteins was conducted and compared with most commonly used hepatoprotective drug silymarin.

We also recommend Trading Suppliers and Manufacturers of 3-(Naphthalen-2-yl)-1,3,4-thiadiazolidine-2,5-dithione (cas 15546-36-8). Pls Click Website Link as below: cas 15546-36-8 suppliers