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Experimental and DFT studies on the vibrational, electronic spectra and NBO analysis of ethyl N-[2-[4-(4-methylphenoxy)phenoxy]ethyl]carbamate

JASEM Front Page
Author(s):
L.S.Anju, D.Aruldhas
Volume
2, No.3
Pages:
353-355
Year of Publication:
October,2016
Journal of Applied Science and Engineering Methodologies
ISSN:
2347-8586
Citation:  L.S.Anju, D.Aruldhas."Experimental and DFT studies on the vibrational, electronic spectra and NBO analysis of ethyl N-[2-[4-(4-methylphenoxy)phenoxy]ethyl]carbamate " Journal of Applied Science and Engineering Methodologies,Vol.2,No.3(2016):353-355. BibTex

@article{23353355, author = {L.S.Anju, D.Aruldhas}, title = {Experimental and DFT studies on the vibrational, electronic spectra and NBO analysis of ethyl N-[2-[4-(4-methylphenoxy)phenoxy]ethyl]carbamate}, journal = {Journal of Applied Science and Engineering Methodologies}, volume = {2}, number = {3}, month = {Oct}, year = {2016}, issn = {2395–5341}, url = {http://www.jasem.in/2016/23353355.html}, publisher = {Scientist Link Group of Publications}, address = {Chennai, India} }

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Abstract:
FT IR spectra of Ethyl N-[2-[4-(4-methylphenoxy) phenoxy]ethyl] carbamate has been recorded. Quantum chemical calculations of energies, geometrical structure and vibrational wave number of (EMPEC) were carried by B3LYP/6-311G(d,p) basis set. A study on the electronic properties such as HOMO and LUMO energies are performed by time dependent DFT approach.NBO analysis were used to find the presence of Hydrogen bonding.

Keywords: DFT, HOMO-LUMO, NBO Charge analysis

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