equilibrium geometry, electronic structures, and vibrational modes of cob8- were investigated in the pbepbe/6-311+g(d,p) level of theory. the nucleus independent chemical shift (nics) analysis and magnetizability values were used for studying of aromaticity in cob8-. the effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

Atomic clusters have intermediate properties between that of individual atoms and bulk solids, which provide fertile ground for the discovery of new molecules and novel chemical bonding. In addition, the study of small clusters can help researchers design better nanosystems with specific physical and chemical properties. From recent experimental and computational studies, we know that small bor...

We report the observation of two Fe-doped boron clusters with wheel-type structures, containing an octa-coordinate (C8v-Fe B8 ) and a nona-coordinate (D9h-Fe B9 ) Fe atom. The clusters were produced in a laser vaporization supersonic molecular beam and characterized by combined photoelectron spectroscopy and ab initio studies. Chemical bonding analyses revealed that in the ground state both clu...

Coordination number is one of the most fundamental characteristics of molecular structures. Molecules with high coordination numbers often violate the octet and the 18 electron rules and push the boundary of our understanding of chemical bonding and structures. We have been searching for the highest possible coordination number in a planar species with equal distances between the central atom a...

We herein present the supramolecular construction of a completely fluorescent unquenched multichromophoric wheel consisting of boron dipyrromethene dyes arranged perpendicularly to the circular plane.

Interaction of pure and Vn-doped (8, 0), (12, 0) and (16, 0) boron nitride nanotubes with CO molecules was studied using B3LYP/6-311++G(d) theoretical level. Substituting V instead of B atoms, increased the reactivity of nanotube. From the results, the complex stability depends on the direction and the number of the CO molecules interacted with the nanotube. In this work, the quantum...

The chemical reactivity of atomic boron, B(Pj), with inorganic and organic molecules is a fascinating subject of research from the experimental1-35 and theoretical viewpoints.29,30,36-46 Atomic boron resides in the same row as carbon, nitrogen, and oxygen.47 Although the reaction dynamics and kinetics of the latter elements (C, N, O) have been studied in depth,48-53 an investigation of elementa...

We performed a joint photoelectron spectroscopy and ab initio study of two carbon-doped boron clusters, CB(9)(-) and C(2)B(8)(-). Unbiased computational searches revealed similar global minimum structures for both clusters. The comparison of the experimentally observed and theoretically calculated vertical detachment energies revealed that only the global minimum structure is responsible for th...

To determine the non-bonded interaction between methyl benzoate and boron nitridenanotube, we focused on an armchair single-wall boron nitride nanotube (9,9) With length 5 angstroms.The geometry of molecules was optimized using B3LYP method with 6-31g* basis set. Also reactivityand stability of methyl benzoate and boron nitride nanotube (9,9) was checked. Then NBO, FREQ,...

This review covers the application of cycloaddition reactions in forming the boron-containing compounds such as symmetric star-shaped boron-enriched dendritic molecules, nano-structured boron materials and aromatic boronic esters. The resulting boron compounds are potentially important reagents for both materials science and medical applications such as in boron neutron capture therapy (BNCT) i...