A cluster of cycles (or (r; q)-polycycle) is a simple planar 2{connected nite or countable graph G of girth r and maximal vertex-degree q, which admits an (r; q)-polycyclic realization P(G) on the plane. An (r; q)-polycyclic realization is determined by the following properties: (i) all interior vertices are of degree q, (ii) all interior faces (denote their number by p r) are combinatorial r-g...

New Schiff-base compound (E)-4-methoxy-N-(4-hydroxybenzylidene) aniline has been synthesized from the reaction of 4-hydroxybenzaldehyde with 4-methoxyaniline in methanol at 50ºC, and has been characterized by using elemental analysis and FT-IR spectroscopy. The crystal structure of the title compound has been determined by single crystal X-ray diffraction study. The title compound crystallizes ...

Polymeric helicenes are examples of structurally predictable, nanoscale spring-like molecules belonging to a larger class of molecules known as polycyclic aromatic hydrocarbons. Though past attempts to synthesize polymeric helicenes (including photocyclizations and DielsAlder cycloadditions) have failed, it is thought that Suzuki-Miyaura polymerization of pentasubstituted benzene monomer units ...

Deoxyribonucleic acid (DNA) is an important molecular target for anti-cancer agents due to its involvement in gene expression and protein synthesis which are fundamental steps in cell division and growth. A number of antineoplastic agents interfere with DNA and hence disturb the cell cycle. Compounds including planar aromatic rings are privileged scaffolds in binding to the DNA. This characteri...

Two tetraceno[2,1,12,11-opqra]tetracene-extended tetrathia-fulvalenes were prepared and found to undergo reversible conversion into their planar polycyclic aromatic hydrocarbons (PAHs) upon electrochemical oxidation - at potentials probing the best valence bond representations.

Deoxyribonucleic acid (DNA) is an important molecular target for anti-cancer agents due to its involvement in gene expression and protein synthesis which are fundamental steps in cell division and growth. A number of antineoplastic agents interfere with DNA and hence disturb the cell cycle. Compounds including planar aromatic rings are privileged scaffolds in binding to the DNA. This characteri...

The interaction of polycyclic aromatic hydrocarbons (PAHs) with water is paramount importance in atmospheric and astrophysical contexts. We report here a combined theoretical experimental study corannulene-water interactions low temperature matrices the matrix’s influence on photoreactivity corannulene water. was performed using mixed density functional based tight binding/force field approach ...

Ab initio and density functional theory (DFT) calculations on some model systems are presented to assess the extent to which intermolecular hydrogen bonding can affect the planarity of amide groups. Formamide and urea are examined as archetypes of planar and non-planar amides, respectively. DFT optimisations suggest that appropriately disposed hydrogen-bond donor or acceptor molecules can induc...

Ab initio and density functional theory (DFT) calculations on some model systems are presented to assess the extent to which intermolecular hydrogen bonding can affect the planarity of amide groups. Formamide and urea are examined as archetypes of planar and non-planar amides, respectively. DFT optimisations suggest that appropriately disposed hydrogen-bond donor or acceptor molecules can induc...