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

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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


  1. J.Goose,Cmbridge Animal and Public health Ltd.Vol.3,issue 8.P257.
  2. Viktor N.Anishchenko,Vladimir I.Rybachenko:Central European Journal of Chemistry 12(2) 2014 153-163.
  3. A.Nataraj,V.Balachandran:Journal of molecular structure 1022 (2012) 94-108.
  4. Bismi Edwin,I.Hubert Joe, Spectrochimica partA:Molecular and Biomolecular Spectroscopy 114(2013) 633-641.
  5. G.Socrates Infrared and Raman characteristic group frequencies tablesand charts,third edu.wiley Chichester,2001.
  6. Akhil R.Krishnan,H.Saleem: Spectrochimica partA:78(2011) 582-589.