Vibrational, Ultra Violet, Natural Bond Orbital Analysis of E-1 using Quantum Mechanical Computations and Experimental Spectra.
Journal Title: Journal of New Developments in Chemistry - Year 2016, Vol 1, Issue 2
Abstract
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 thehelp ofTED calculation. The theoretical spectrograms for FT-IR, FT-Raman and Ultra Violet visible. Spectra of the title molecule had been constructed. The ICT was calculated by means of Natural Bond Orbital analysis. The Non Linear Optical properties related to polarizability and hyperpolarizability based on the finite-field approach were calculated.The band gap energy was calculated using HOMO-LUMO analysis. Furthermore, the Molecular Electrostatic Potential, Mulliken atomic charges and thermodynamic properties of MPPO were also calculated.
Authors and Affiliations
D. Sumathi, H. Saleem, S. Srinivasan, N. RameshBabu
Keywords
Related Articles
- EP ID EP266235
- DOI 10.14302/issn.2377-2549.jndc-16-1119
- Views 142
- Downloads 0
Phytohemagglutinin and Light-Induced Charge Density Effects on Plasma Membrane of PlectonemaBoryanum
Effects of the plant lectin phytohemagglutinin M (PHA-M) and illumination on the electrophoretic mobility (EPM) and 90°-light scattering of suspension of spheroplasts obtained by lysis of the unicellular diazothrophic cy...
An Optical Chemical Sensor for Determination of Nickel in Water and Hydrogen Peroxide Samples
Application of nickel in different industries has been developed and so contamination of natural water is a great concern due to its potentially toxic effects on living beings. Therefore, fast monitoring of Ni2+ in aqueo...
Editorial of the First Issue - Journal of New Developments in Chemistry
No Abstract
FT-IR, FT-Raman, Homo-Lumo and UV-Visible Spectral Analysis of E-(N′-(1H-INDOL-3YL) Methylene Isonicotinohydrazide)
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 ge...
Vibrational Spectral Analysis and First Order Hyperpolarizability Calculations on (E)-N′-(furan-2-yl methylene) Nicotinohydrazide
Vibrational spectral analysis and first order hyperpolarizability calculations on (E)-N′-(furan-2- ylmethylene) nicotinohydrazide (F2CNH), a novel, organic, hydrozone Schiff base compound was synthesized and its structur...