Downloads: 142 | Views: 290
Research Paper | Physics Science | India | Volume 7 Issue 12, December 2018 | Popularity: 6.2 / 10
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
Make Sure to Disable the Pop-Up Blocker of Web Browser
Similar Articles
Downloads: 114 | Weekly Hits: ⮙1 | Monthly Hits: ⮙1
Research Paper, Physics Science, India, Volume 7 Issue 4, April 2018
Pages: 1146 - 1160Combined Spectroscopic and DFT Studies of Pyridoxine
R. Padmavathi, S. Gunasekaran, B. Rajamannan
Downloads: 111
Research Paper, Physics Science, India, Volume 6 Issue 11, November 2017
Pages: 2256 - 2269Quantum Chemical Calculations and Experimental Studies on 2(2, 3-dimethylphenyl) Amino Benzoic Acid
R. Padmavathi, S. Gunasekaran, B. Rajamannan, G. R. Ramkumar, G. Sankari, S. Muthu
Downloads: 107
Research Proposals or Synopsis, Physics Science, India, Volume 5 Issue 8, August 2016
Pages: 1634 - 1644Vibrational Spectra and Structural Properties of 2,2,6,6-Tetramethyl Piperidone by Density Functional Theory
G. Mahalakshmi, K. Revathi, V. Balachandran
Downloads: 113 | Weekly Hits: ⮙1 | Monthly Hits: ⮙1
Research Paper, Physics Science, Iraq, Volume 4 Issue 4, April 2015
Pages: 1663 - 1668Density Functional Theory investigation for Sodium atom on Copper Clusters
Falah Hassan, Batool Daraam, Abbas Shwya
Downloads: 117
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, M.Amalnathan