Bharanidharan S, Saleem H, Subashchandrabose S, Suresh M and Ramesh Babu N
Vibrational analysis of the (E)-N′-(thiophen-2-ylmethylene) nicotinohydrazide (T2CNH) compound was carried out in solid phase using FTIR and FT-Raman spectroscopic techniques in the ranges: 400-4000 cm-1 and 100-4000 cm-1, respectively. The molecular geometries and harmonic vibrational frequencies were calculated using DFT/6-311++G(d,p) basis set. A detailed interpretation of the IR and Raman spectra, based on the total energy distribution (TED) of the normal modes. The bond parameters such as bond lengths, bond angles and dihedral angles were calculated at the same level of theory. The natural bonding orbital (NBO) study reveals that inter and intra-molecular charge transfer of the molecule. The electronic transition was studied using UV-Vis spectrum. The NLO, band gap energy, MEP map, Mulliken atomic charges were calculated using the same level of basis set. In addition the thermodymanic properties were also calculated.
