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DFT and Vibrational Spectroscopic Study on Methyl N-(2-furoyl)-N-(2,6-xylyl)-DL-Alaninate Fungicide

JASEM Front Page
Author(s):
G.P.Sheeja Mol, D.Aruldhas, I.Hubert Joe, S.Balachandran
Volume
2, No.3
Pages:
278-281
Year of Publication:
October,2016
Journal of Applied Science and Engineering Methodologies
ISSN:
2347-8586
Citation: G.P.Sheeja Mol, D.Aruldhas, I.Hubert Joe, S.Balachandran."DFT and Vibrational Spectroscopic Study on Methyl N-(2-furoyl)-N-(2,6-xylyl)-DL-Alaninate Fungicide" Journal of Applied Science and Engineering Methodologies,Vol.2,No.3(2016):278-281. BibTex

@article{sheeja2016dft, author = {G.P.Sheeja Mol, D.Aruldhas, I.Hubert Joe, S.Balachandran}, title = {DFT and Vibrational Spectroscopic Study on Methyl N-(2-furoyl)-N-(2,6-xylyl)-DL-Alaninate Fungicide}, journal = {Journal of Applied Science and Engineering Methodologies}, volume = {2}, number = {3}, month = {Oct}, year = {2016}, issn = {2395–5341}, url = {http://www.scientistlink.com/jasem/2016/23278281.html}, publisher = {Scientist Link Group of Publications}, address = {Chennai, India} }

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Abstract:
The FTIR and FT-Raman spectra of methyl N-(2-furoyl)-N-(2,6-xylyl)-DL-Alaninate have been recorded in the range 400-4000cm-1 and 50-3500cm-1 respectively. The fundamental vibrational wavenumbers, intensities of vibrational bands and the optimized geometrical parameters of the compound were evaluated using DFT B3LYP method with 6-311G(d,p) basis set.. The 1H and 13C nuclear spectra have been recorded and chemical shifts of the molecule were also calculated using the gauge independent atomic orbital (GIAO) method. The observed and the calculated frequencies are found to be in good agreement stability of the molecule arising from hyper-conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

Keywords:DFT , FT-IR , FT-Raman, methyl N-(2-furoyl)-N-(2,6-xylyl)-DL-Alaninate

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