Novel boratabenzene-phosphole complexes have been prepared and structurally characterized. The electronic communication between the two heterocyclic rings linked by a P-B bond and the aromaticity of these systems were probed using crystallographic and density functional studies.

The sorption behavior of hydrophobic organic compounds (HOCs) in the environment has been the focus of numerous studies. In most of them, the role of aliphatic domains in sorption has been ignored, even although aliphatic components make up a significant portion of the soil organic matter (SOM). The objective of this review is to elucidate the role of the molecular descriptors--aromaticity and ...

G. Clar 6n Rule versus Hückel 4n + 2 Rule 3464 H. Hydrocarbons versus Heteroatomic Systems 3465 IV. Hidden Treasures of Kekulé Valence Structures 3466 A. Conjugated Circuits 3467 B. Innate Degree of Freedom 3470 C. Clar Structures 3472 V. Graph Theoretical Approach to Chemical Structure 3473 A. Metric 3473 B. Chemical Graphs 3473 C. Isospectral Graphs 3473 D. Embedded Graphs 3475 E. Partial Ord...

Carbazole-containing porphyrinoid was synthesised for the first time via Suzuki-Miyaura cross-coupling reaction. Oxidation with MnO(2) yielded its porphyrin-state featuring macrocyclic aromaticity in exchange for the loss of the resonance energies of the benzene rings.

Reduction of a 4,5,6-triphospha[3]radialene gave the corresponding isolable dianionic species. Despite having two deltate dianion-like π-electrons delocalized over the central framework, its small NICS(0)(πzz) value (only -2.2 ppm) indicates only limited aromaticity.

Xylometazoline is a drug which is used as a topical nasal decongestant. It is applied directly into the nose, either as a spray or as drops. Xylometazoline is an imidazole derivative which is designed to mimic the molecular shape of adrenaline. It binds to alpha-adrenergic receptors in the nasal mucosa. Due to its sympathomimetic effects, it should not be used by people with high blood pressure...

The facile gold-mediated skeletal rearrangement of [7]-helicene into a cationic polyaromatic hydrocarbon is described. We report in-depth studies on the structure and aromaticity of this novel stable cation and propose a mechanism for its formation.

the structure and properties of niobapyrimidinium complex were examined by density functionaltheory method (mpw1pw91). the effect of solvent on the structural parameters, frontier orbitalenergies and hyperpolarizability (
tot) of this molecule has been explored. the thermodynamicproperties of the title compound at different temperatures have been calculated. also, the parasubstitutionseffect on...