Quantum Chemical Calculations on Vibrational and Electronic Structure Of3-(4-Methoxybenzoyl) Prop ionic Acid
Journal Title: IOSR Journal of Applied Chemistry (IOSR-JAC) - Year 2018, Vol 11, Issue 3
Abstract
The Vibrational Spectral Analysis Was Carried Out By Using FT-IR And FT-Raman Spectroscopy In The Range 450 – 4000cm-1 and 50 – 4000cm-1 Respectively For 3 – (4 – Methoxybenzoyl)Propionic Acid (C9H10O3) Molecule. The Molecular Structure, Fundamental Vibrational Frequencies And Intensity Of The Vibrational Bands Were Interpreted With The Aid Of Structure Optimizations And Normal Coordinate Force Field Calculations Based HF And DFT With B3LYP/6-311++G(D,P) And B3LYP/6-31++G(D,P) Basis Sets. The Complete Vibrational Assignments Of Wavenumbers Were Made On The Basis Of Potential Energy Distribution (PED). The Calculated HOMO And LUMO Energies Show That Charge Transfer Occurs Within The Molecule. The Reactivity Sites Were Identified By Mapping The Electron Density Into Electrostatic Potential Surface (MESP).The Stability Of The Molecule Arising From Hyper Conjugative Interactions And Charge Delocalization Has Been Analysed Using Natural Bond Analysis (NBO). The UV-Vis Absorption Spectra Of The Compound Were Recorded In The Range Of 200 – 400 Nm In Water And Ethanol Solvents.
Authors and Affiliations
T. Chithambarathanu, K. Vanaja, J. Daisymagdaline
Keywords
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- EP ID EP414020
- DOI 10.9790/5736-1103014253.
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