The interaction of the dye YD2 with a cluster of (anatase-phase) TiO2 (which is utilized in dye-sensitized solar cells, DSSCs) and electron injection by the dye into the cluster were studied by performing density functional theory (DFT) calculations at the B3LYP, PBE, and TPSS levels of theory, including dispersion effects. We studied and quantified the interaction of the metallomacrocycle with...

A series of monocyclic planar inorganic compounds have been optimized at the B3LYP/6-311+G* level. GIAO-B3LYP nucleus-independent chemical shifts (NICS) profiles calculated in the perpendicular direction of each ring show that the series of analyzed compounds can be classified in three groups according to their aromatic, non-aromatic or antiaromatic character. Our results suggest exercising cau...

FT-IR and FT-Raman spectra of 2-phenyl-4H-3,1-benzoxazin-4-one were recorded and analyzed. The vibrational wavenumbers of the title compound have been computed using the HartreeFock and B3LYP levels of theory using 6-31G* basis set and compared with the experimental data. The results indicate that B3LYP calculations approximate the observed fundamental wavenumbers much better than the HF result...

Irradiation of a Ne matrix sample containing NO and CO near 4 K with an ArF excimer laser at 193 nm yielded new lines at 2045.1 and 968.0 cm(-1) that were depleted upon secondary photolysis at 308 nm. These lines are assigned to C=O stretching and mixed stretching modes of ONCO, based on results of 15N-, 13C-, and 18O-isotopic experiments and quantum-chemical calculations. These calculations us...

The hyperfine coupling constants (HFCCs) of all the butyl radicals that can be produced by muonium (Mu) addition to butene isomers (1- and 2-butene and isobutene) have been calculated, to compare with the experimental results for the muon and proton HFFCs for these radicals reported in paper II (Fleming, D. G.; et al. J. Phys. Chem. A 2011, 10.1021/jp109676b) that follows. The equilibrium geome...

Theoretical investigations are performed by DFT method of B3LYP/6-31G+(2d,p) and B3LYP/6-311G+(2d,p) basis sets for three carbonyl thiourea compounds, namely N-[(2,6Diethylphenyl)carbamothioyl]-2,2-diphenylacetamide (Compound I), N-[(3-Ethylphenyl)carbamothioyl]-2,2-diphenylacetamide (Compound II) and 2,2-Diphenyl-N-{[2(trifluoromethyl)phenyl]carbamothioyl}acetamide (Compound III). Theoretical ...

The synthesis and characterization of different ether and ester derivatives of 8-hydroxyquinoline have been made. UV-visible and fluorescence spectra of these compounds have revealed spectral dependence on both solvent and O-substituent. The fluorescence intensity of ether derivatives revealed higher intensity for 8-octyloxyquinoline compared with 8-methoxyquinoline, whereas those of ester deri...

The FT-IR and FT-Raman spectra of p-hydroxy-N-(p-methoxy benzylidene) aniline have been recorded in the region 4000-400 cm and 3500-100 cm, respectively. The optimized molecular geometry, vibrational frequencies in ground state have been calculated using density functional B3LYP methods (DFT) with 6-31+G(d,p) and 6-311++G(d,p) basis sets. The observed FT-IR and FT-Raman vibrational frequencies ...