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

Published: 6 June 2018| Version 1 | DOI: 10.17632/3zzdj78ync.1
Contributors:
mohd rashidi abdull manap,
Mohd Ismail

Description

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

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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.

Institutions

Universiti Putra Malaysia

Categories

Computational Organic Chemistry

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