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Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Quantum mechanical and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV) investigations of antiepileptic drug Ethosuximide.


PMID 21943716

Abstract

The Fourier Transform Infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectra of antiepileptic drug Ethosuximide (ETX) have been recorded and analyzed. In addition, the IR spectra in CCl(4) at various concentrations of ETX are also recorded. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been investigated with the help of Density Functional Theory (DFT) method. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge Including Atomic Orbital (GIAO) method. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ* and π* antibonding orbitals and second order delocalization energies E(2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by Time-Dependent Density Functional Theory (TD-DFT) approach. Finally the calculation results were applied to simulate infrared and Raman spectra of the title compound which showed good agreement with observed spectra.

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E7138
Ethosuximide
C7H11NO2