Quinoline 1 or 1-azanaphthalene or benzopyridine is aromatic nitrogen containing trocyclic compound ( Figure 1). Quinoline is a heterocyclic aromatic organic compound with the chemical formula C 9H 7N. But in this study the best method to do this paper is Density functional theory because DFT methods give information about the structural parameters, orbital interactions and vibrational frequencies. The most important computational techniques are the ab-initio is a set of approaches in which molecular structures are calculated with Schrodinger equations, Semi-empirical techniques uses approximations from experimental data to provide inputs into mathematical models and lastly the Molecular Mechanics uses classical physics and semi-empirical force field to explain and interpret the behavior of atoms or molecules. Computational chemistry is a set of techniques for investigating chemical problems by using the approaches of theoretical Chemistry combined with efficient computer programs in order to determine molecular geometry, spectroscopic properties, chemical reactivity, interaction of a substrate with an enzyme, chemical and physical properties of molecules. It involves solving chemical problems via the computer based on the fundamental laws of physics. The calculated HOMO and LUMO energies indicate that charge transfer occurs within the molecule.Ĭomputational chemistry is a branch of chemistry that overlaps between computer, chemistry and physics. The computed optimized geometric bond lengths and bond angles show good agreement with experimental data of the title compound. The structural parameters thermochemistry, rotational constants, IR spectra and frequencies, bond distances, angles and dipole moment were obtained from the optimized stable geometries of the compound. The results obtained are then as compared with experimental statistics in which available. The calculated wave numbers (B3LYP) agree properly with the determined wave numbers. This work studied some basic bonding Parameters, geometry, Uv-Visible spectra, HOMO-LUMO and harmonic vibrational frequencies of Quinoline were investigated by using density functional theory (DFT/6-31+ (d, p)) methods. ![]() Advances in computational chemistry have greatly increased its effectiveness and attractiveness as an emerging adjunct to experimental chemistry but also as an independent research field.
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