title: Spectroscopic and molecular structure investigations of 9-vinylcarbazole by DFT and ab initio method.
abstract: Fourier transform infrared (FT-IR) and FT-Raman spectra have been recorded and widespread spectroscopic investigations have been carried out on 9-vinylcarbazole (9VC). The optimized geometries, vibrational wavenumbers, intensity of vibrational bands and various atomic charges of 9VC have been investigated using Hartree-Fock (HF) and density functional theory (DFT-B3LYP) method using 6-31G(d,p) as basis set. Experimental fundamental vibrational modes are scrutinized and compared with the calculated results. (13)C and (1)H NMR spectra were recorded and the chemical shifts of the molecule have been computed using GIAO method. The nonlinear property of the title compound was confirmed by hyperpolarizability. Molecular stability and bond strength was analyzed by Natural Bond Orbital analysis. Electronic structure properties such as UV and frontier molecular orbital examination have been reported.
authors.affiliation: Department of Physics (Engg), Annamalai University, Annamalainagar 608 002, Tamil Nadu, India.
authors.forename: S
authors.initials: S
authors.lastname: Jone Pradeepa
authors.affiliation: Department of Physics (Engg), Annamalai University, Annamalainagar 608 002, Tamil Nadu, India. Electronic address: sundaraganesan_n@yahoo.com.
authors.forename: N
authors.initials: N
authors.lastname: Sundaraganesan
mesh_terms: D002227:Carbazoles / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014753:Vinyl Compounds / Q000737:chemistry*
chemical_list: D002227:Carbazoles; D014753:Vinyl Compounds
keywords: 9-Vinylcarbazole; Atomic charges; HF-B3LYP; HOMO–LUMO; Hyperpolarizability