Title : ( Structure and vibrational spectra of methyl 3-(methylamino)-2-Butenoate. A density functional theoretical study )
Authors: Ali Reza Berenji , Sayyed Faramarz Tayyari , Mohammad Rahimizadeh , Hossein Eshghi , Mohamad Vakili , Ali Shiri ,
Full TextAbstract
Molecular structure and vibrational frequencies of methyl 3-(methylamino)-2-butenoate were investigated using density functional theoretical (DFT) calculations. The geometrical parameters and vibrational frequencies were obtained in the B3LYP level of DFT using 6-311++G** basis set using Gaussian 03 package. They were compared with the corresponding experimental Infrared and Raman spectra. Fourier transform infrared and Raman spectra of methyl 3-(methylamino)-2-butenoate were clearly assigned. The spectra were also compared with methyl 3-(amino)-2-butenoate [1] and 4-amino-3-penten-2-one (APO). Theoretical calculations show that the hydrogen bond strength of methyl 3-(methylamino)-2-butenoate is stronger than that of 3-(amino)-2-butenoate, which is in agreement with the spectroscopic results.
Keywords
, DFT, Vibrational spectroscopy, Quantum mechanics
@inproceedings{paperid:1024833,
author = {Berenji, Ali Reza and Tayyari, Sayyed Faramarz and Rahimizadeh, Mohammad and Eshghi, Hossein and Vakili, Mohamad and Shiri, Ali},
title = {Structure and vibrational spectra of methyl 3-(methylamino)-2-Butenoate. A density functional theoretical study},
booktitle = {15th Iranian Chemistry Congress},
year = {2011},
location = {همدان, IRAN},
keywords = {DFT; Vibrational spectroscopy; Quantum mechanics},
}
%0 Conference Proceedings
%T Structure and vibrational spectra of methyl 3-(methylamino)-2-Butenoate. A density functional theoretical study
%A Berenji, Ali Reza
%A Tayyari, Sayyed Faramarz
%A Rahimizadeh, Mohammad
%A Eshghi, Hossein
%A Vakili, Mohamad
%A Shiri, Ali
%J 15th Iranian Chemistry Congress
%D 2011
