Experimental and quantum chemical calculational studies on 2-[(4-Fluorophenylimino)methyl]-3,5-dimethoxyphenol

Abstract

The Schiff base compound, 2-[(4-Fluorophenylimino)methyl]-3,5-dimethoxyphenol, has been synthesized and characterized by IR, electronic spectroscopy, and X-ray single-crystal determination. Molecular geometry from X-ray experiment of the title compound in the ground state have been compared using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. Calculated results show that density functional theory (DFT) and HF can well reproduce the structure of the title compound. The energetic behavior of the title compound in solvent media has been examined using B3LYP method with the 6-31G(d) basis set by applying the polarizable continuum model (PCM). The total energy of the title compound decrease with the increasing polarity of the solvent. By using TD-DFT and TD-HF methods, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD-DFT method and the experimental ones is determined. In addition, DFT calculations of the title compound, molecular electrostatic potential (MEP), natural bond orbital (NBO), and thermodynamic properties were performed at B3LYP/6-31G(d) level of theory.

Experimental and computational studies on (Z)-1-((4-phenylamino)phenylamino)-methylene)naphthalen-2(1H)-one

“…These values are similar to those found in related compound. [21] The electronic absorption spectra of 2-hydroxy Schiff bases which exist mainly as phenol-imine structure indicate the presence of a band at \400 nm, whereas compounds that existing in the keto-amine form show a new band, especially in polar and nonpolar solvents at [400 nm [50][51][52][53]. According to these results, the keto-amine character is dominant in ethanol solvent which has absorption band at 466 nm.…”

Experimental, quantum chemical and molecular dynamic simulations studies on the corrosion inhibition of mild steel by some carbazole derivatives

“…There is an opinion that high dipole moment favours high inhibition efficiency 58 , while a dissenting opinion infers conversely 59 . There is no general trend of relationship between the dipole moments of the studied CZs and experimental inhibition efficiencies.…”

Molecular structure, spectroscopic properties and quantum chemical calculations of a novel 2,2′-Dicarboxy-4,4′-(propane-2,2-di-yl)diphenol

“…The aim of this study is to investigate molecular structure, vibrational frequencies and 1 H and 13 C NMR chemical shift values of the title compound, both experimentally and theoretically. The properties of the structural geometry, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO's), and non-linear optical (NLO) properties for the compound at the B3LYP/6-311++G(d,p) level were studied.…”

“…Many significant chemical and physical properties of biological and chemical systems can be predicted from the first principles by various computational techniques [12,13]. Currently, density functional theory (DFT) method has been accepted as a popular post-HF approach for the computation of structural characteristics, vibrational frequencies and energies of molecules by the ab initio community [14] and for the efficiency and accuracy with respect to the evaluation of a number of molecular properties [15,16].…”