Lower chlorinated polychlorinated biphenyls (PCBs) are readily metabolized via hydroxylated metabolites to reactive PCB quinones. Although these PCB metabolites elicit biochemical changes by mechanisms involving cellular target molecules, such as the aryl hydrocarbon receptor, and toxicity by interacting with enzymes like topoisomerases, only few PCB quinones have been synthesized and their con...

The chalcones (1,3-diaryl-2-propenones) and their derivatives are important intermediates in organic synthesis and have widespread applications in medicinal industry. The title choloro chalcone derivative, 3-(3-chloro-4,5-dimethoxyphenyl)-1-(4,5-dimethoxy-2-methyl phenyl) prop-2-en-1-one, has been synthesized. It is characterized by FTIR, H NMR, C NMR and single crystal X-ray diffraction. Title...

The relaxation dynamics of excited electronic states of [(1,1'-biphenyl)-4,4'-diyldi-2,1-ethenediyl]bis(dimethylsilane) dissolved in various solvents with varied polarity and viscosity have been investigated. Upon excitation at wavelength 266 nm, we measured the fluorescence curves that exhibit a rise time constant approximately 100 fs, and two decay time constants, 7-65 ps and approximately 1 ...

The potential energy surface (PES) for the phenyl + propyne reaction, which might contribute to the growth of polycyclic aromatic hydrocarbons (PAHs) under a wide variety of reaction conditions, is described. The PES was characterized at the B3LYP-DFT/6-31G(d) and B3LYP-DFT/6-311+G(d,p) levels of theory. The energies of the entrance transition states, a direct hydrogen-transfer channel and two ...

In this paper we study the manifestations of cooperative effects in the formation of clusters4-methyloxycarbonyl2-azetidinone. Structural properties of the clusters were obtained at the DFT/B3LYP/6-311G(d) level of calculation, while the energetic ones were calculated at the B3LYP/6-311G(d), B3LYP/6-31++G(d,p) and HCTH407/6-31++G(d,p) DFT levels. The calculated structural parameters were compar...

Substituent effects on the physical properties and pKa of phenol were studied using density functional theory [B3LYP /6-311G(d,p)] calculations. Substituents alter the physical properties of phenol such as the hydroxyl-group C-0 and 0-H bond lengths, the C-0-H bond angle, and the energy barrier to rotation about the C-0 bond, and also influence the hydroxyl-group pK •. Except for the rotational...

Here, we report the findings from a study on charge transport and nonlinear optical (NLO) properties of N-(4-methoxybenzylidene) isonicotinohydrazone (INH) some its derivatives named INH1-INH15. The density functional theory (DFT) approach was used for ground state computations at B3LYP-D/6-311G (d,p) level theory, while time-dependent (TD-DFT) carried out CAM-B3LYP/6-311G level. results show t...

Dithiocarbamic acid reacts in the superacidic media HF/MF5 (M = As, Sb) under formation of the corresponding salts H2NC(SH)2 MF6. The colorless compounds are stable in an inert gas atmosphere up to−20 ◦C. The salts have been characterized by NMR, IR and Raman spectroscopy. Reactions in DF/AsF5 were carried out to obtain D2NC(SD)2 AsF6 in order to confirm the assignments of the observed vibratio...