JASEM Front Page
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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