Ft-ir, Ft-raman, Homo-lumo and Uv-visible Spectral Analysis of E-(n′-(1h-indol-3yl) Methylene Isonicotinohydrazide) - Ft-ir, Ft-raman, Homo-lumo and Uv-visible Spectral Analysis of E-(n′-(1h-indol-3yl) Methylene Isonicotinohydrazide) - Open Access Pub

A combined experimental and theoretical study on molecular and vibrational structure of E-N￠ (ICINH) had been carried out. The FTIR, FT-Raman and UV-Vis spectra of ICINH were recorded in the solid phase. The optimized geometry was calculated by B3LYP method with 6-311++G(d,p) level of basis set. The harmonic vibrational frequencies, IR intensities and Raman scattering activities of the title compound were calculated at same level of theory. The scaled theoretical wavenumber showed very good agreement with the experimental values. The mulliken charges and thermodynamic functions of the ICINH were also performed at same level of theory. NLO and a study on the electronic properties such as excitation energies and wavelength, were performed by TD-DFT approach. HOMO–LUMO energy gap was also calculated and interpreted. DOI 10.14302/issn.2377-2549.jndc-17-1459 Indole is an aromatic heterocyclic organic compound with a bicyclic structure. It consist of a six-member benzene ring fused with five-member nitrogen containing pyrrole ring. It is of interest as it can be compared with tryptophane residue 1. The derivative of indole is present in both-animal and plants. The most important compound of this group is tryptophan, an essential amino acid in the human diet, which a 3-substituted indole 2. Another important indole derivative is the indole-3-acetic acid, a phytohormone, coordinating several growths processing of plants 3. The biological activity of the indole derivatives is in connection with the nature of substitution in position 3, on the pyrrole ring 4. Indole derivatives have an important role through individual biological functions. It is present in the side chain of amino acid tryptophan. The chemical and spectroscopic properties of indole derivatives have been subject of many experimental and theoretical investigations 5, 6, 7. The indole tryptamine if one of the biogenic monoamines would play anti-tumor effects by either inhibiting cancer cell proliferation or stimulating the anti-cancer immunity 8. DFT method has become an efficient tool in the prediction of molecular structure of organic molecules and in evaluating various molecular properties like conjugation, hydrogen bonding, vibrational frequencies and IR & Raman activities of the bioactive molecule 9, 10, 11, 12, 13. The new Donor-π-Acceptor type dyes D1-3 carrying 3-(1-hexyl-1H-indol-3-yl)-2-(thiophen-2-yl) acrylonitrile as backbone with three different acceptor units were designed and synthesized by Babu, 14, using sensitizers for solar cell application. The new dyes were characterized by