SLGP Header

Spectroscopic Analysis and Charge Transfer Interaction Studies of N-(4-Chlorophenyl)-2,2-Diphenylacetamide

JASEM Front Page
Author(s):
N.Suma, D.Arul Dhas
Volume
2, No.3
Pages:
302-306
Year of Publication:
October,2016
Journal of Applied Science and Engineering Methodologies
ISSN:
2347-8586
Citation: N.Suma, D.Arul Dhas." Spectroscopic Analysis and Charge Transfer Interaction Studies of N-(4-Chlorophenyl)-2,2-Diphenylacetamide" Journal of Applied Science and Engineering Methodologies,Vol.2,No.3(2016):302-306. BibTex

@article{23302306, author = {N.Suma, D.Arul Dhas}, title = { Spectroscopic Analysis and Charge Transfer Interaction Studies of N-(4-Chlorophenyl)-2,2-Diphenylacetamide}, journal = {Journal of Applied Science and Engineering Methodologies}, volume = {2}, number = {3}, month = {Oct}, year = {2016}, issn = {2395–5341}, url = {http://www.jasem.in/2016/23302306.html}, publisher = {Scientist Link Group of Publications}, address = {Chennai, India} }

DOI: Full Text Download
Abstract:
The Density functional theory (DFT) and vibrational analysis of n-(4-chlorophenyl)-2,2-diphenylacetamide herbicide has been carried out using FT-IR spectroscopic technique and compared with computational technique . The FT-IR spectra have been recorded in the region 400–4000 cm−1.. The geometry has been optimized at B3LYP level of theories with 6-311G(d,p) basis set using Gaussian ’09 program package. The NBO analysis showed the intramolecular N-H…O and C-H…O hydrogen bonds in the crystal structure of n-(4-chlorophenyl)-2,2-diphenylacetamide. The calculated geometrical parameters also show a very strong hydrogen bond. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated.

Keywords:DFT, FT-IR, Herbicide, HOMO-LUMO,NBO

References:

  1. Andrew H. Cobb, John P. H. Reade (2011). "7.1".Herbicides and Plant Physiology. John Wiley & Sons.
  2. T.S.Xavier,Naghmana Rashid,I.Hubert Joe,” Vibrational spectra and DFT study of anticancer active mole 2-(4-bromophenyl),-1H-benzimidazole by normal co-ordinate analysis”,Spectrochimica Acta Part A78,319-326,(2011).
  3. M.J. Frischa, G.W. Trucks, H.P. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheesman.et.al. Gaussian ’09, Gaussian, Inc., Wallingford CT, 2009.
  4. Colthup NB, Daly L H,Wiberly S E, “Introduction to infrared and spectroscopy”, (1990).
  5. Smith B,”Infrared spectral interpretation a systematic approach CRC”, Washington, DC, (1999).
  6. R.M.Silverten,G.C.Bassler, and T.C.Morrill,”Spectromeric identification of organic compound”,5th ed,Wiley,Ny,pps 158-164, (1991).
  7. T.Joseplin, Beaula,D.Manimaran, I.HubertJoe V.K.Rastogi, V.Beena Jothy, B.C.Smith,Infra red spectral Interpretation.,A systematic Press,Washiington Dc199.
  8. R.M.Silverstein, F.X.Webster, Spectrometric identification of organic compounds.JohnWileyan ,New York.,2003.
  9. M.Sarafran,A.Komasa,E.B.Adamska,JMolStruc(THEOCHEM),827,101, (2007).
  10. Akhil.R.Krishnan,H.Saleem,S.SubashChandraBose,N.Sundaraganesan, S.Sebastian,“Molecularstructure,VibrationalSpectroscopic(FT-IR,FT-Raman),UV and NBO analysis of 2-chlorobenzonitrile by density functional method”, Spectrochimica Acta Part A 78,582-589,(2011).
  11. D.Aruldhas, I.Hubert Joe, S.D.D.Roy, S.Balachandran, ”Spectroscopic investigation and hydrogen bonding analysis of triazinones”,J.mol model ,18, 3587-3608,(2012).
  12. R.M.Silverten,G.C.Bassler, and T.C.Morrill,”Spectromeric identification of organic compound”,5th ed,Wiley,Ny,pps 158-164, (1991).
  13. Kini.K.H, Han.Y.K,Jung.J,Theor.Chem.Acc.113,233,(2005).