Title : ( Fourier Transform Infrared and Raman Spectra and Structure of Methyl 3-(Amino)-2-Botenoate. A Density Functional Theoretical Study )
Authors: Sayyed Faramarz Tayyari , Ali Reza Berenji , Mohammad Rahimizadeh , Hossein Eshghi , Ali Shiri ,
Full TextAbstract
Molecular structure and vibrational frequencies of methyl 3-(amino)-2-butenoate were investigated using density functional theory (DFT) calculations. The geometrical parameters and vibrational frequencies obtained in the B3LYP level of DFT using 6-311++G** and compared with the corresponding parameters of methyl acetoacetate (MAA)[1]. Fourier transform infrared and Raman spectra of methyl 3-(amino)-2-butenoate were clearly assigned. Theoretical calculations show that the hydrogen bond strength of methyl 3-(amino)-2-butenoate is weaker than that of MMA, which is in agreement with the spectroscopic results.
Keywords
, DFT, Quantum mechanics, Vibrational spectroscopy
@inproceedings{paperid:1024822,
author = {Tayyari, Sayyed Faramarz and Berenji, Ali Reza and Rahimizadeh, Mohammad and Eshghi, Hossein and Shiri, Ali},
title = {Fourier Transform Infrared and Raman Spectra and Structure of Methyl 3-(Amino)-2-Botenoate. A Density Functional Theoretical Study},
booktitle = {Advances in Applied Physics and Materials Science Congress - APMAS 2011},
year = {2011},
keywords = {DFT; Quantum mechanics; Vibrational spectroscopy},
}
%0 Conference Proceedings
%T Fourier Transform Infrared and Raman Spectra and Structure of Methyl 3-(Amino)-2-Botenoate. A Density Functional Theoretical Study
%A Tayyari, Sayyed Faramarz
%A Berenji, Ali Reza
%A Rahimizadeh, Mohammad
%A Eshghi, Hossein
%A Shiri, Ali
%J Advances in Applied Physics and Materials Science Congress - APMAS 2011
%D 2011
