INVESTIGATION OF SOLVENT AND HALOGEN EFFECTS ON STRUCTURAL VIBRATIONAL AND ELECTRONIC PROPERTIES OF 2-HALOGENO-4-CHLOROBENZALDEHYDES
Project no. 20390 · Status: Kapanmış · 2019
Summary
Structural, vibrational and electronic properties of 2-halogen-4-chlorobenzaldehydes (Halogen = F (FCB), Cl (CCB) and Br (BCB)), which are widely used in biological and pharmaceutical science fields, have been researched and the halogen and solvent effects on these properties are investigated. Within the scope of the presented project, Schrödinger equations for conformational analysis of compounds in gas phase have been solved by Hartree-Fock (HF), Møller-Plesset 2 (MP2) and Becke, three-parameter, Lee-Yang-Parr (B3LYP) as density functional theory (DFT) methods using the aug-cc-pvdz basis set. B3LYP functional, 6-31G (d,p) basis set, different solvents and polarizable continuum model are used for the solvent and time dependent DFT (TDDFT) calculations. Structural features such as conformational preference, geometric parameter, vibrational properties such as dipole moment, carbonyl stretching frequency and electronic properties such as band gap, molecular frontier orbitals and excited states have been discussed. In addition, the correlations of carbonyl stretching frequencies with several solvent models such as Kirkwood-Bauer-Magat (KBM), acceptor number (AN), Swain parameters and linear solvation energy relationship (LSER) are carried out. Experimental data have been reported by IR and UV spectral methods. All experimental and theoretical findings in this project will be helpful for guiding future researches on the purpose and area of usage and conformations of di-halogenated benzaldehydes.