FT-IR, FT-Raman, Homo-Lumo and UV-Visible Spectral Analysis of E-(N′-(1H-INDOL-3YL) Methylene Isonicotinohydrazide)

D.Sumathi; H. Saleem; A. Nathiya; N.RameshBabu; D.Usha

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FT-IR, FT-Raman, Homo-Lumo and UV-Visible Spectral Analysis of E-(N′-(1H-INDOL-3YL) Methylene Isonicotinohydrazide)

机译：E-（N'-（1H-INDOL-3YL）亚甲基异烟酰肼的FT-IR，FT-拉曼，同态和紫外可见光谱分析

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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.

机译：对E-N ￠（ICINH）的分子和振动结构进行了实验和理论相结合的研究。在固相中记录了ICINH的FTIR，FT-拉曼光谱和UV-Vis光谱。通过B3LYP方法以6-311 ++ G（d，p）的基集水平计算出优化的几何形状。在相同的理论水平上计算出标题化合物的谐波振动频率，IR强度和拉曼散射活性。标定的理论波数与实验值显示出很好的一致性。 ICINH的mulliken电荷和热力学函数也以相同的理论水平进行。通过TD-DFT方法进行了NLO以及对电子性质（如激发能和波长）的研究。还计算和解释了HOMO-LUMO能隙。

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《Journal of New Developments in Chemistry》 |2017年第3期|共37页
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D.Sumathi; H. Saleem; A. Nathiya; N.RameshBabu; D.Usha;
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FT-IR, FT-Raman, Homo-Lumo and UV-Visible Spectral Analysis of E-(N′-(1H-INDOL-3YL) Methylene Isonicotinohydrazide)

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