The structural stabilities, geometry and electronic properties of C24 and some its heterofullerenederivatives are compared at the B3LYP/6-311-EFG**//B3LYP/6-31+G* level of theory. Vibrationalfrequency calculations show that all the systems are true minima. The calculated binding energies ofheterofullerenes show C24 as the, most stable fullerenes by 9.03eV/atom. While decreasing bindingenergy in...

The IR and NMR spectra were coupled with quantum chemical calculations in DFT approach usingthe hybrid B3LYP exchange-correlation functional to confirm the structure of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2-b][1,2,4]triazine-4,8-dione 2d.

Degradation products that could reasonably form upon storage of sulfur mustard have been synthesized and analyzed by GC/MS. Elucidation of the fragmentation pathways was accomplished by means of B3LYP/6-31+G(d) calculations.

The structural, cohesive, electronic and optical properties of mixed SiGe:H quantum dots are studied by Density Functional Theory (DFT) calculations on a representative ensemble of medium size nanoparticles of the form SixGe47−x : H60. The calculations have been performed in the framework of the hybrid non-local exchange-correlation functional of Becke, Lee, Parr and Yang (B3LYP). Besides the g...

Using the Becke-3-LYP functional, we have performed band structure calculations on the high temperature superconductor parent compound, La2CuO4. Under the restricted spin formalism (ρ↑ = ρ↓), the R-B3LYP band structure agrees well with the standard LDA band structure. It is metallic with a single Cu x − y/O pσ band crossing the Fermi level. Under the unrestricted spin formalism (ρ↑ 6= ρ↓), the ...

The oxidation potentials for N-methyl substituted nucleic acid bases guanine, adenine, cytosine, thymine, uracil, xanthine, and 8-oxoguanine were computed using B3LYP and CBS-QB3 with the SMD solvation model. Acid-base and tautomeric equilibria present in aqueous solution were accounted for by combining standard redox potentials with calculated pKa and tautomerization energies to produce an ens...

IR and Raman spectra of 2-Ethyl-3-hydroxy-4-pyrone were recorded and analyzed. The vibrational wavenumbers were computed using B3LYP/6-31G* basis. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands obtained experimentally.

Density functional theory has been gaining popularity for studying the radical scavenging activity of antioxidants. However, only a few studies investigate importance calculation methods on radical-scavenging reactions. In this study, we examined significance (i) long-range correction coulombic interaction and (ii) London dispersion to hydroperoxyl reaction trans-resveratrol gnetin C. We employ...

density-functional-based and ab initio calculations were implemented at different computational levels to estimate the binding energy of zn2+ ion adsorbed on the available sites of a silicate mel-type adsorbent. b3lyp and mp2 were used in combination with the 6-31g*, 6-31+g*, lanl2dz, 6-311+g*, and def2-tzvp basis sets. the zinc cation was found to preferentially occupy the 6mr sites followed b...