It is well-known that tris(8-hydroxyquinoline) aluminum (Alq3) complex and N,N'diphenyl-N,N'-bis(3-methylphenyl)-1,1'- diphenyl-4,4'-diamine compound (TPD) are widely used as electron transfer material (ETL) hole (HTL) in organic light emitting diode (OLED) structure, respectively. Considering the reference materials, present work, OLED performances of some cyclic aromatic structures such 4,4'a...

The relative stability of the different tautomers of hydantoin has been studied through the use of DFT method. The structures and the vibrational frequencies of all stable tautomers and all the transitions states connecting between them have been calculated at the B3LYP/6-311+G(d,p) level of theory in the gas phase and selected solvents using IE-PCM model. Final energies have been obtained in s...

The binding enthalpy of a triphenylphosphine ligand in Ru(CO)Cl(PPh(3))(3)(CHCHPh) is studied with "standard" (BP86 and B3LYP), dispersion-corrected (B3LYP-D and B97-D), and highly parametrized (M05 and M06 series) density functionals. An appropriate treatment of noncovalent interactions is mandatory because these turn out to account for a large fraction of the metal-ligand interaction energy. ...

In order to give insights into the working mechanism of the novel characterized enzyme carbonyl sulphide hydrolase (COSase), which efficiently converts COS into H2S and CO2, we have performed a detailed theoretical investigation using the framework of density functional theory (using B3LYP and M06 exchange-correlation functionals) by the cluster model approach. In the final part of the reaction...

A simple, efficient, and mild procedure for a solvent-free one-step synthesis of various 4,4'-diaminotriarylmethane derivatives in the presence of antimony trichloride as catalyst is described. Triarylmethane derivatives were prepared in good to excellent yields and characterized by elemental analysis, FTIR, (1)H and (13)C NMR spectroscopic techniques. The structural and vibrational analysis we...

There is a growing interest in probing the mechanism of catalytic transformations effected by non-heme iron-oxo complexes as these reactions set a platform for understanding the relevant enzymatic reactions. The ortho-hydroxylation of aromatic compounds is one such reaction catalysed by iron-oxo complexes. Experimentally [Fe(II)(BPMEN)(CH3CN)2](2+) (1) and [Fe(II)(TPA)(CH3CN)2](2+) (2) (where T...

The performance of the time-dependent density functional theory (TDDFT) approach has been evaluated for the electronic spectrum of the UO(2)(2+), NUO(+) and NUN molecules. Different exchange-correlation functionals (LDA, PBE, BLYP, B3LYP, PBE0, M06, M06-L, M06-2X, CAM-B3LYP) and the SAOP model potential have been investigated, as has the relative importance of the adiabatic local density approx...

Nine isomers of Ge6, Ge6 , Ge6 , and Ge6 6have been searched for by the MP2/6-31+G(d), B3LYP/6-311+G(d), and B3LYP/ LANL2DZ electronic structure calculations. Totally 16 isomers are found: six Ge6, three Ge6 , five Ge6 , and two Ge6 . We discovered that the predicted stable shapes of Ge6 , Ge6 , and Ge6 6are octahedral, pentagonal pyramidal, and hexagonal, respectively, which agrees well with t...

In this study electrophilic affinities were calculated at all reactive positions of azulene in electrophilic aromatic substitutions. Structures of cationic intermediates and products were optimized at HF/6-31+G* and B3LYP/6-31+G** levels of theory, and single point calculations were carried out at MP2/6-31+G**//B3LYP/6-31+G** for total energy. NICS calculations, activation energies and relative...