Modeling the formation and reactions of benzene metabolites.

One or more of the muconaldehyde isomers is a putative product of benzene metabolism. As muconaldehydes are highly reactive dienals and potentially mutagenic they might be relevant to the carcinogenicity of benzene. Muconaldehydes may be derived through the action of a cytochrome P450 mono-oxygenase on benzene oxide-oxepin, which are established metabolites of benzene.

Hartree-Fock, Møller-Plesset calculations and dynamic NMR study of 3,3-dimethoxy-1-(imidazolidin-2-ylidene)propan-2-one.

The experimental (1)H, (13)C NMR spectra of 3,3-dimethoxy-1-(imidazolidin-2-ylidene)propan-2-one were recorded in CDCl(3) at temperature range 213-323 K. The variable temperature spectra revealed a dynamic NMR effect which is attributed to restricted rotation around the C=C double bond. Fast exchange processes of deuterium atoms between CDCl(3) and 3,3-dimethoxy-1-(imidazolidin-2-ylidene)propan-2-one or fast exchange of proton between nitrogen and oxygen atoms of carbonyl group is also revealed by broadening of N-H (singlet) proton NMR signals.

Solvatochromic, spectroscopic and DFT studies of a novel synthesized dye: l-(4-Dimethylaminophenyl)-2-(5H-phenanthridine-6-ylidene)-ethanone (6-KMPT).

A novel solvatochromic l-(4-dimethylaminophenyl)-2-(5H-phenanthridine-6-ylidene)-ethanone (6-KMPT) dye was synthesized and characterized by means of NMR, IR, mass spectroscopies. Also, it was studied using UV-vis and fluorescence spectroscopic methods in a broad range of solvents. UV-vis results showed that increasing 6-KMPT concentration dose not cause molecular aggregation in chloroform.