DFT COMPUTATIONS AND SPECTROSCOPIC ANALYSIS OF 2-CYCLOPENTYL-4-CHLOROPHENOL
Volume
2, No.3
Pages:
307-310
Year of Publication:
October,2016
Journal of Applied Science and Engineering Methodologies
ISSN:
2347-8586
| Citation: C. Cynitha Wise Bell, D.Arul Dhas." DFT COMPUTATIONS AND SPECTROSCOPIC ANALYSIS OF 2-CYCLOPENTYL-4-CHLOROPHENOL" Journal of Applied Science and Engineering Methodologies,Vol.2,No.3(2016):307-310.
BibTex
@article{23307310, author = {C. Cynitha Wise Bell, D.Arul Dhas}, title = { DFT COMPUTATIONS AND SPECTROSCOPIC ANALYSIS OF 2-CYCLOPENTYL-4-CHLOROPHENOL}, journal = {Journal of Applied Science and Engineering Methodologies}, volume = {2}, number = {3}, month = {Oct}, year = {2016}, issn = {2395–5341}, url = {http://www.jasem.in/2016/23307310.html}, publisher = {Scientist Link Group of Publications}, address = {Chennai, India} } |
| DOI: | Full Text Download |
Abstract:
Spectroscopic studies and theoretical quantum chemical calculations of 2-cyclopentyl-4-chlorophenol have been carried out by density functional theory method. The equillibrium geometry, various bonding features and harmonic vibrational wavenumber of 2-cyclopentyl-4-chlorophenol have been computed by B3LYP method. The calculated molecular geometry has been compared with the experimental data. The various intramolecular interactions has been exposed by natural bond orbital analysis (NBO). Mulliken population analysis was performed on the atomic charges and HOMO-LUMO energies were also calculated.
Keywords:Charge analysis , DFT, HOMO-LUMO, ICT, NBO
Spectroscopic studies and theoretical quantum chemical calculations of 2-cyclopentyl-4-chlorophenol have been carried out by density functional theory method. The equillibrium geometry, various bonding features and harmonic vibrational wavenumber of 2-cyclopentyl-4-chlorophenol have been computed by B3LYP method. The calculated molecular geometry has been compared with the experimental data. The various intramolecular interactions has been exposed by natural bond orbital analysis (NBO). Mulliken population analysis was performed on the atomic charges and HOMO-LUMO energies were also calculated.
Keywords:Charge analysis , DFT, HOMO-LUMO, ICT, NBO
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