Experimental ( FT - IR & FT - Raman ) and Theoretical Investigation , Electronic Properties of Quinoxaline
نویسنده
چکیده
The present work deals the structural and vibrational analysis of Quinoxaline molecule which is pharmaceutically and industrially important heterocyclic compound. The FTIR and FT-Raman spectra of Quinoxaline have been measured in the region of 0-3700 cm and UV-Visible spectrum also was recorded. The computations were carried out by employing DFT/B3LYP method with 6-311++G(d,p) basis set. The first order hyperpolarizability and its related properties (α0, μ and ∆α) were also calculated by the finite field approach. The HOMO-LUMO energy gap, chemical hardness, corrosion inhibition were studied. The thermodynamic functions of the title compound have been performed. The observed and calculated wave numbers are found to be in good agreement with the experimental values. The experimental spectra also coincide with the theoretically constructed spectra. From our study we find that the title compound is a good NLO material and posses corrosion inhibition character.
منابع مشابه
An FT-Raman, FT-IR, and Quantum Chemical Investigation of Stanozolol and Oxandrolone
We have studied the Fourier Transform Infrared (FT-IR) and the Fourier transform Raman (FT-Raman) spectra of stanozolol and oxandrolone, and we have performed quantum chemical calculations based on the density functional theory (DFT) with a B3LYP/6-31G (d, p) level of theory. The FT-IR and FT-Raman spectra were collected in a solid phase. The consistency between the calculated and experimental ...
متن کاملSynthesis, spectroscopic (NMR and FT-IR) and theoretical (HF and DFT) investigation of dimethyl (Z)-2-[(2-methyl-5-oxo-1-cyclopentyl)oxy]-2-butendioate
Dimethyl (z)-2-[(2-methyl-5-oxo-1-cyclopentyl)oxy]-2-butenedioate has been synthesized using one-pot three component reaction between N-isocyaniminotriphenylphosphorane (Ph3PNNC), 3-methylcyclopentene-1,2-dione and dimethyl acetylenedicarboxylate. Also, optimized geometry and nuclear magnetic resonance ( NMR ) of the title compound are evaluated using HF and B3LYP methods and 6-311+G(d) basis s...
متن کاملExperimental and Theoretical Investigation and NBO Analysis on the Structure of Pregabalin
A systematic vibrational spectroscopic assignment and analysis of pregabalin has been carried out by using FTIR, FT-Raman spectral data. The vibrational analysis were aided by electronic structure calculations-hybrid density functional methods (B3LYP) performed with 631G(d,p) basis set. Molecular equilibrium geometries, electronic energies, natural bond order analysis, IR intensities, and harmo...
متن کاملDetermination 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
In this work, the molecular conformation and vibrational analysis of 4-Amino-2, 2, 6, 6-tetramethylpiperidine (abbreviated as ATMP) were presented for the ground state using experimental techniques (FT-IR and FT-Raman) and the spectra were interpreted with the aid of normal coordinate analysis based on ab initio Hartree−Fock (HF) and density functional theory (DFT/B3LYP) methods with 6-311+G (d...
متن کاملFT-IR, FT-Raman and SERS Spectral Studies, HOMO-LUMO Analyses, Mulliken Population Analysis and Density Functional Theoretical Analysis of 1-Chloro 4-Fluorobenzene
The FT-IR, FT-Raman and SERS Spectra of 1-Chloro 4-Flurobenzene (C6H4CLF) have been recorded in the range 4000-400cm -1 , the optimized geometry,frequency and intensity of the vibrtional bands of C6H4CLFhave been obtained by DFT levels of theory with complete relaxation in the 6-311**G basis sets. A complete vibrational assignment, aided by the theoretical frequency analysis, has been proposed....
متن کامل