Citation: Moorthy N, Jobe Prabakar PC, Ramalingam S, Periandy S, Pandian GV (2015) Spectroscopic Investigation of the Stimulus of NLO Property on Acetone Thiosemicarbazone Using Computational [HF and DFT] Confinement. J Theor Comput Sci 2: 137.
Spectroscopic measurements of FT-IR, FT-Raman, NMR and UV-Visible spectra• FT-IR, FT-Raman spectra were recorded in Bruker RFS 27 spectrometer with full specification.
AbstractIn this attempt of research work, the inducement of NLO property on the compound Acetone thiosemicarbazone has been analyzed using computational calculations. The FT-IR, FT-Raman, FT-NMR and UV-Visible spectra have been recorded in specified region. The optimized inducement of NLO activity by the molecular structural deformation due to the addition of acetone compound has been investigated. The supportive analyses such as Mulliken charge levels, first order and second order polarization, vibrational confirmation, frontier molecular interactions, thermodynamic function (Gibbs energy) and VCD profile for proving NLO mechanism in the compound have been carried out. The chemical environment of the compound was simultaneously monitored by simulating and recording 1 H and 13 C NMR spectra. The isotropic and anisotropic chemical shift related to carbons and hydrogens after the formation of target compound have been carefully interpreted. The stabilization of orbitals by interchanging of energy between donor and acceptor was observed by NBO perturbation calculations. Citation: Moorthy N, Jobe Prabakar PC, Ramalingam S, Periandy S, Pandian GV (2015) Spectroscopic Investigation of the Stimulus of NLO Property on Acetone Thiosemicarbazone Using Computational [HF and DFT] Confinement. J Theor Comput Sci 2: 137. Citation: Moorthy N, Jobe Prabakar PC, Ramalingam S, Periandy S, Pandian GV (2015) Spectroscopic Investigation of the Stimulus of NLO Property on Acetone Thiosemicarbazone Using Computational [HF and DFT] Confinement. J Theor Comput Sci 2: 137. Citation: Moorthy N, Jobe Prabakar PC, Ramalingam S, Periandy S, Pandian GV (2015) Spectroscopic Investigation of the Stimulus of NLO Property on Acetone Thiosemicarbazone Using Computational [HF and DFT] Confinement. J Theor Comput Sci 2: 137. Citation: Moorthy N, Jobe Prabakar PC, Ramalingam S, Periandy S, Pandian GV (2015) Spectroscopic Investigation of the Stimulus of NLO Property on Acetone Thiosemicarbazone Using Computational [HF and DFT] Confinement. J Theor Comput Sci 2: 137. Citation: Moorthy N, Jobe Prabakar PC, Ramalingam S, Periandy S, Pandian GV (2015) Spectroscopic Investigation of the Stimulus of NLO Property on Acetone Thiosemicarbazone Using Computational [HF and DFT] Confinement. J Theor Comput Sci 2: 137. Citation: Moorthy N, Jobe Prabakar PC, Ramalingam S, Periandy S, Pandian GV (2015) Spectroscopic Investigation of the Stimulus of NLO Property on Acetone Thiosemicarbazone Using Computational [HF and DFT] Confinement. J Theor Comput Sci 2: 137. Citation: Moorthy N, Jobe Prabakar PC, Ramalingam S, Periandy S, Pandian GV (2015) Spectroscopic Inve...
