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DFT computational analysis of piracetam.

P Rajesh1, S Gunasekaran2, S Seshadri3

  • 1Spectrophysics Research Laboratory, Pachiayapa's College, Chennai 600 054, India.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|May 31, 2014
PubMed
Summary

This study uses computational methods to investigate piracetam's properties for non-linear optics. Calculations reveal piracetam exhibits significant first hyperpolarizability, indicating its potential for advanced optical applications.

Keywords:
B3LYPMEPNBONLMOTD-DFT

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Chemistry

Background:

  • Piracetam is a widely studied nootropic agent.
  • Understanding its electronic and optical properties is crucial for novel applications.
  • Non-linear optics (NLO) requires molecules with significant hyperpolarizability.

Purpose of the Study:

  • To computationally determine the ground state molecular geometry of piracetam.
  • To calculate the first hyperpolarizability (β0) and related properties.
  • To explore piracetam's potential for non-linear optical applications.

Main Methods:

  • Density Functional Theory (DFT) with B3LYP functional.
  • 6-31G(d,p) and 6-31++G(d,p) basis sets were employed.
  • Finite-field approach for hyperpolarizability calculations.
  • Natural Bond Orbital (NBO) and Natural Localized Molecular Orbital (NLMO) analysis for stability.
  • Mulliken population analysis for atomic charges.
  • Vibrational analysis for thermodynamic properties.
  • Analysis of Frontier Molecular Orbitals (HOMO/LUMO) for electronic properties.

Main Results:

  • Ground state molecular geometries were optimized.
  • Calculated first hyperpolarizability (β0) indicates significant NLO potential.
  • NBO/NLMO analysis confirmed molecular stability.
  • Molecular Electrostatic Potential (MEP) mapped charge distribution.
  • HOMO-LUMO energy gap suggests intramolecular charge transfer.
  • Thermodynamic properties were derived from vibrational analysis.
  • UV-Vis spectra and electronic absorption properties were explained via frontier orbitals.

Conclusions:

  • Piracetam exhibits promising first hyperpolarizability for non-linear optics.
  • Computational analysis provides insights into piracetam's electronic structure and stability.
  • The study highlights piracetam as a candidate for future NLO material development.