Two leapfrog isomers of a B(112) boron fullerene are constructed from small C(28) fullerenes (T(d) and D(2) symmetries) by the leapfrog transformation combined with omnicapping of the new hexagons. Their electronic structure is analyzed using the density functional theory at the B3LYP/SVP and BHLYP/SVP levels. Both isomers are characterized as minima on the potential energy hypersurface with a ...

One main group of organic chemistry is related to the aromatic compounds. In the present work, we replaced the CH group of benzene by silicon and nitrogen analogues. Then, Density functional theory (DFT) calculations were carried out for six-membered heterocyclic Si-N aromatic rings. Full geometry optimizations were performed in gas-phase, and at B3LYP level using 6-311++G(d,p) and CBSB7 basis ...

The electronic and structural properties of single wall carbon nanotubes (SWCNTs) interacted with 4-amino phenyl-azobenzene were theoretically investigated by using the hybrid DFT (hybrid-density functional theory) calculations. The amount of thermodynamic parameters of this reaction in the gas and aqueous phase suggesting thermodynamic favourability for adsorption of 4-amino phenyl-azobenzene ...

In this study, the reaction of 3-Picrylamino-1, 2, 4-Triazole (PATO) with B12N12 was investigated by density functional theory in the B3LYP/6-31G(d) level of theory. There were two possible isomers for reaction of PATO with B12N12 via carbon and nitrogen atoms of triazole ring to the Born atom of B12N12 (I and II-isomers). Thermo...

In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compou...

We introduce property-independent kernels for machine learning models of arbitrarily many molecular properties. The kernels encode molecular structures for training sets of varying size, as well as similarity measures sufficiently diffuse in chemical space to sample over all training molecules. When provided with the corresponding molecular reference properties, they enable the instantaneous ge...

The density functional theory (DFT) has been used to simultaneously investigate physic/chemisorption properties of hydrogen on the (5, 5) boron nitride nanotube (BNNT). Geometry optimizations were carried out at B3LYP/6-31G* level of theory using Gaussian 98 suites of program. Physisorption of H outside 2 the BNNT with a vertical orientation to the tube axis above a nitrogen atom is the most st...

A promising strategy for increasing the energy density of Li-ion batteries is to substitute a multivalent (MV) metal for the commonly used lithiated carbon anode. Magnesium is a prime candidate for such a MV battery due to its high volumetric capacity, abundance, and limited tendency to form dendrites. One challenge that is slowing the implementation of Mg-based batteries, however, is the devel...

Practical synthesis and biological activities of 4-hydroxy-3-methoxy-2-propene derivatives are described. The novel chalcone derivatives were prepared by acid catalysed one-step condensation of 1,3- or 1,4-diacetylbenzene and 1,3,5-triacetylbenzene with 4-hydroxy-3-methoxybenzaldehyde. They were then evaluated for free radical scavenging activity, suppression of lipopolysaccharides (LPS)-induce...

Quantum mechanical calculations of different energies components of 1,3,5-trinitrobenzene (TNB) in ground state were carried out by DFT method , in isolated state and in various solvents to study the effects of solvents on various energy components. The solvation energy, chemical potential, hardness, electrophilicity of picric acid were calculated with the help of computed HOMO-LUMO gap of picr...