DFT analysis of 3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one (MNYAD_1539) in gas phase

Published: 06-06-2018| Version 1 | DOI: 10.17632/3zzdj78ync.1
mohd rashidi abdull manap,
Mohd Ismail


Cis Z MNYAD_1539_cis_DFT_B3LYP_6-31G* MNYAD_1539_cis_DFT_B3LYP_6-31G*/cc-PVTZ Trans E MNYAD_1539_trans_DFT_B3LYP_6-31G* MNYAD_1539_trans_DFT_B3LYP_6-31G*/cc-PVTZ


Steps to reproduce

The molecules were constructed using Avogadro. The calculations were performed with the program Gaussian 09 (g09). The method used was density functional theory (DFT) utilizing B3LYP function and 6-31G*/6-31G* basis set. A second set of calculations were performed with DFT and B3LYP functional this time using 6-31G*/cc-PVTZ basis set. The g09 outputs were processed with Avogadro and the calculated transmission IR spectra were generated.