title: Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 1,2-dichloro-4-nitrobenzene and 2,3,5,6-tetrachloro-1-nitrobenzene based on density functional calculations.
abstract: The vibrational spectra of 1,2-dichloro-4-nitrobenzene (DCNB) and 2,3,5,6-tetrachloro-1-nitrobenzene (TCNB) were computed using B3LYP methodology with 6-31G* basis set. The solid phase FTIR and FT-Raman spectra were recorded in the region 4000-400 cm(-1) and 4000-50 cm(-1), respectively. A similarity was achieved between the observed and calculated frequencies by refinement of the scale factors. The HOMO and LUMO energies were calculated. (13)C and (1)H NMR chemical shifts results were also compared with the experimental values.
authors: Department of Physics, Periyar University, Salem 636011, India. vkrishna kumar@yahoo.com
authors: V
authors: V
authors: Krishnakumar
authors: D
authors: D
authors: Barathi
authors: R
authors: R
authors: Mathammal
mesh_terms: D000042:Absorption; D003198:Computer Simulation; D007700:Kinetics; D016014:Linear Models; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D009578:Nitrobenzenes / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: D009578:Nitrobenzenes; C019567:tetrachloronitrobenzene; C028328:1,2-dichloro-4-nitrobenzene; C036077:nitrobenzene