A5012174057- Nonlinear Optical Materials Research
- Chemical synthesis and pharmacological studies
- Free Radicals and Antioxidants
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Organic Chemistry Cycloaddition Reactions
- Molecular Spectroscopy and Structure
- Synthesis and biological activity
- Inorganic and Organometallic Chemistry
- Energetic Materials and Combustion
- Molecular spectroscopy and chirality
- Solid-state spectroscopy and crystallography
- Advanced Physical and Chemical Molecular Interactions
- Synthesis and Characterization of Heterocyclic Compounds
Government of Andhra Pradesh
2023
This study explores the structural, molecular and electronic properties of pentamethyl benzene (PMB) using quantum chemical calculations employing DFT/ B3LYP/6–311++G(d,p) level theory. Structural parameters, HOMO-LUMO energies, reactivity descriptors electrostatic potential (MEP) were evaluated from optimized geometry. The computed small band gap energy, correlated with UV–visible spectrum, demonstrates that test molecule has good biological activity. NLO activity was also studied by...
The Fourier Transform Infrared (FTIR) and FT-Raman spectra of 4-methyl-3-nitrobenzoic acid have been recorded in the range 4000 - 400 cm-1 3500 50 cm-1, respectively. optimized geometry molecule, its vibrational frequencies along with corresponding intensities computed using Density Functional Theory (DFT) employing B3LYP/6-311++G basis set. scaled values harmonic obtained computations compared their experimental counter parts. scaling factors refined to reproduce an RMS error 11.68 between...
The Fourier Transform Infrared (FTIR) and FT-Raman spectra of 3-methyl-4- nitrobenzoic acid have been recorded in the range 4000-400 cm-1 3500-50 cm-1, respectively. optimized geometry molecule, its vibrational frequencies computed using Density Functional Theory (DFT) employing B3LYP/6-311++G basis set. scaled values harmonic so obtained compared with their experimental counter parts. scaling factors refined to reproduce an RMS error 9.26 between frequencies. theoretically predicted FTIR...
AbstractThis study includes the evaluation of most stable structure, frontier molecular orbitals, electrostatic potential (MEP), and nonlinear optical (NLO) parameters 2,4-dimethylaniline (2,4DMA), 2,5-dimethylaniline (2,5DMA), 2,6-dimethylaniline (2,6DMA) using density functional theory (DFT) employing B3LYP with 6-311++G(d,p) basis set. HOMO-LUMO energies, band gap global reactivity descriptors were obtained from optimized structures. The energy was determined as 3.7865, 3.9348, 3.9443 eV...
This study deals with the determination of torsional potentials, optimised geometry in monomer and dimer form for gas phase molecular ground state vibrational assignments 2-chloro-5-methyl pyrimidine; 2,4-dichloro-5-methyl pyrimidine carried out by density functional theory employing B3LYP exchange correlational conjunction 6-311++G(d,p) basis set using quantum chemical calculations. The existence inter-molecular hydrogen bonds was also predicted. Fourier Transform infrared Raman spectra...
Views Icon Article contents Figures & tables Video Audio Supplementary Data Peer Review Share Twitter Facebook Reddit LinkedIn Tools Reprints and Permissions Cite Search Site Citation B. Venkatram Reddy, Jai Kishan Ojha, G. Ramana Rao; Vibrational Analysis of Some Substituted Methylbenzenes Part II. Transferability Force Constants—The Case Tetra‐, Tri‐methylbenzenes Nitro‐para‐toluidine. AIP Conference Proceedings 20 October 2011; 1391 (1): 472–476. https://doi.org/10.1063/1.3643583 Download...
Molecular structure, molecular orbital energies; and global reactivity parameters of 2-amino-4-nitrotoluene (2A4NT) 2-amino-5-nitrotoluene (2A5NT) were studied using DFT/B3LYP/6-311++G(d,p) level theory. The energy difference between HOMO LUMO was found to be 3.35 eV 3.41 eV, respectively. Computed electrophilicity index values (ω = 12.63 14.61) demonstrate that the molecules are strong electrophile. reactive sites charge distribution compounds analyzed by MEP surface. non-linear optical...