DFT analysis of EDA-MODIFIED HXL POLY(AN-CO-DVB-CO-VBC) (MNA2) in gas phase
Published: 2 July 2018| Version 1 | DOI: 10.17632/fc5w6wh6jk.1
Contributors:
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Description
MNA2 is labelled as EDA-MODIFIED HXL POLY(AN-CO-DVB-CO-VBC).
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Steps to reproduce
The molecule was constructed using Avogadro. The calculation was performed with the program Gaussian 09 (g09). The method used was density functional theory (DFT) utilizing B3LYP function and 6-31G basis set. The frequency calculation was performed with DFT and B3LYP functional also using 6-31G basis set. The g09 output was processed with Avogadro and the calculated transmission IR spectrum was generated.
Institutions
Universiti Putra Malaysia
Categories
Density Functional Theory (DFT)