Search results for “HOMO-LUMO”

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2 articles

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

May 2017 DOI 10.14302/issn.2377-2549.jndc-17-1459
Saleem H.Corresponding author Department of Physics, Annamalai University, Annamalainagar-608 002, Tamil Nadu, India

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…

Vibrational, Ultra Violet, Natural Bond Orbital Analysis of E-1 using Quantum Mechanical Computations and Experimental Spectra.

Sep 2016 DOI 10.14302/issn.2377-2549.jndc-16-1119
H. SaleemCorresponding author

The FT-IR, FT-Raman and UV-Vis spectra of E-[1-(3'-methylthienyl)-5-Phenyl-2,4-Pentadiene-3-one (MPPO) were recorded. The optimized molecular bond parameters, harmonic frequencies were calculated using B3LYP method with 6-311++G (d,p) basis set.The various normal modes were precisely assigned with t…

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