Dear Friends,
I have tried to optimize a chalcone derivative containing I and Br, using DFT/B3LYP method using SDD and LANL2DZ. But structural parameters show large deviation from the XRD values. Please help me to find a suitable basis set to optimize and calculate NMR, UV and other properties of this molecule.
Regards
Renjith
Mr. Pillai,
For SDD, applied to X=I, please pay attention to the computational details given in:
J. Phys. Chem. A 120 (2016) 756.
Hi Renjith Raveendran Pillai Please, find in attach a paper on: Probing deep into the interaction of a fluorescent chalcone derivative and bovine serum albumin (BSA): An experimental and computational study. Haline G. O. Alvim,a,b Emma L. Fagg,a,b Aline. L. Oliveira,a,b Heibbe C. B. de Oliveira,a,b Sonia M. Freitas,c Mary-Ann E. Xavier,c Thereza A. Soares,d Alexandre F. Gomes,e Fabio C. Gozzo,e Wender A. Silva,*b and Brenno A. D. Neto,*.Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
This journal is © The Royal Society of Chemistry 2013
Best wishes
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