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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
Abstract: 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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Research Paper, Physics Science, India, Volume 7 Issue 9, September 2018
Pages: 1144 - 1149FT-Raman and FTIR Spectroscopic Investigation, First Hyper Polarizability, Homo-Lumo Analysis of P-Fluorobenzonitrile (PFBN)
S. Aslin | D. Usha [3] | M.Amalnathan
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Research Proposals or Synopsis, Physics Science, India, Volume 5 Issue 9, September 2016
Pages: 902 - 918Determination of Structural and Vibrational Spectroscopic Properties of 4-Amino-2, 2, 6, 6-tetramethylpiperidine using FT-IR and FT-Raman Experimental Techniques and Quantum Chemical Calculations
G. Mahalakshmi [2] | R. Suganya [3] | V. Balachandran [5]