Chemical Transformations of Benzyl Alcohol Caused by Atomic Chlorine.

Atomic chlorine present in the polluted troposphere can form potentially carcinogenic compounds as a result of a reaction with a natural product. This paper examines the stability of benzyl alcohol-a natural product commonly found in cosmetics-in interaction with atomic chlorine, which is becoming ever more present in the Earth's atmosphere as a result of its pollution. Research shows that atomic chlorine generated in the gas phase easily penetrates the liquid phase of benzyl alcohol, resulting in the formation of hydrochloric acid.

Crystal Structure and Chemical Bonds in [Cu(Tolf)(MeOH)]∙2MeOH.

A new coordination compound of copper(II) with a tolfenamate ligand of the paddle-wheel-like structure [Cu(Tolf)(MeOH)]∙2MeOH was obtained and structurally characterized. Chemical bonds of Cu(II)∙∙∙Cu(II) and Cu(II)-O were theoretically analyzed and compared with the results for selected similar structures from the CSD database. QTAIM analysis showed that the Cu(II)∙∙∙Cu(II) interaction has a strength comparable to a hydrogen bond, as indicated by the electron density at a critical point.

Prototropy, Intramolecular Interactions, Electron Delocalization, and Physicochemical Properties of 1,8-dihydroxy-9-anthrone-DFT-D3 Study of Substituent Effects.

1,8-dihydroxy-9-anthrone are tricyclic compounds with a ketone group in the middle ring and two hydroxyl groups substituted in the side-aromatic rings what results in formation of two intramolecular hydrogen bonds in which the oxygen atom from the ketone group is the proton acceptor. 1,8-dihydroxy-9-anthrones in which intramolecular proton transfer between C10 and CO in the middle ring occurs, can exist in a tautomeric keto-enol equilibrium. For anthralin, the most important representative of this group, this equilibrium has been studied previously, but it has not been studied for its derivatives.

Theoretical Studies on the Structure and Intramolecular Interactions of Fagopyrins-Natural Photosensitizers of .

Compounds characterized by a double-anthrone moiety are found in many plant species. One of them are fagopyrins-naturally occurring photosensitizers of . The photosensitizing properties of fagopyrins are related to the selective absorption of light, which is a direct result of their spatial and electronic structure and many intramolecular interactions.

Theoretical Study of the Geometry of Dibenzoazepine Analogues.

The geometry of dibenzoazepine analogues-typical multifunctional drugs-was investigated to find the geometrical parameters sensitive to the substitution of the central seven-membered ring. Exploration of the crystal structure database (CSD) shows that the geometrical parameter sensitive to the substitution of the carbon atom distance of the central ring not included in the aromatic rings to the plane through the carbon atoms common for the central ring and the aromatic side rings. Presence of the double bond in the central ring was reflected in its partial aromaticity expressed by the HOMED parameter.