DFT Study of 3-Methyl Pyridinium Picrate
International Journal of Science and Research (IJSR)

International Journal of Science and Research (IJSR)
www.ijsr.net | Open Access | Fully Refereed | Peer Reviewed International Journal

ISSN: 2319-7064

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Research Paper | Physics Science | India | Volume 7 Issue 12, December 2018

DFT Study of 3-Methyl Pyridinium Picrate

S. N. Saravanamoorthy

In this study the molecular geometry, vibrational spectra, frontier molecular orbitals, Mulliken charges and thermodynamic properties of the 3-Methyl Pyridinium Picrate compound have been investigated using DFT B3LYP at 6-311G (d, p) basis set. The optimized geometric bond lengths, bond angles and torsional angles obtained by density functional theory show good agreement with experimental data. The observed HOMO and LUMO energies show that charge transfer occurs within the molecule. Picrate oxygen O24 and Pyridinium hydrogen H15 act as donor and acceptor in intermolecular interactions thereby strengthen the molecular system.

Keywords: DFT calculations, Vibrational mode frequencies, HOMO, LUMO

Edition: Volume 7 Issue 12, December 2018

Pages: 1198 - 1202

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How to Cite this Article?

S. N. Saravanamoorthy, "DFT Study of 3-Methyl Pyridinium Picrate", International Journal of Science and Research (IJSR), https://www.ijsr.net/search_index_results_paperid.php?id=ART20193848, Volume 7 Issue 12, December 2018, 1198 - 1202

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