This work is an attempt to address the issue of metal-metal bonding in d 10 systems. The compound [Ag(dmtp)(NO3)]2, where dmtp represents the ligand 5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine, has been prepared, characterized by thermal analysis and IR spectroscopy and its structure has been solved by X-ray diffraction. The compound is triclinic, space group PI, a = 5.1295(4), b = 9.6009(7), ...

The electronic structures of pure and Co-doped ZnO quantum dots (QDs) with sizes up to 300 atoms were investigated using three different density functional theory approximations: local spin density approximation (LSDA), gradient-corrected Perdew–Burke–Ernzerhof (PBE) and the hybrid PBE1 functionals with LANL2DZ pseudo-potential and associated basis set. Qualitative agreement among the three met...

Density functional theory is employed to study structure and stability of small neutral vanadium oxide clusters in the gas phase. BPW91/LANL2DZ level of theory is used to obtain structures of VOy (y=1-5), V2Oy (y=2-7), V3Oy (y=4-9), and V4Oy (y=7-12) clusters. Enthalpies of growth and fragmentation reactions of the lowest energy isomers of vanadium oxide molecules are also obtained to study the...

The geometric structures of Pd-complexes {Pd([9]aneB2A)L2 and Pd([9]aneBAB)L2 where A = P, S; B = N; L = PH3, P(CH3)3, Cl-}, their selective orbital interaction towards equatorial or axial (soft A…Pd) coordination of macrocyclic [9]aneB2A tridentate to PdL2, and electron density transfer from the electron-rich trans L-ligand to the low-lying unfilled a1g(5s)-orbital of PdL2 were investigated us...

The reaction mechanism of the gas-phase Pt atom with C(3)H(8) has been systematically investigated on the singlet and triplet potential energy surfaces at CCSD(T)//BPW91/6-311++G(d, p), Lanl2dz level. Pt atom prefers the attack of primary over secondary C-H bonds in propane. For the Pt + C(3)H(8) reaction, the major and minor reaction channels lead to PtC(3)H(6) + H(2) and PtCH(2) + C(2)H(6), r...

Adsorption of 4-imidazolemethanol (ImMeOH) on a copper electrode has been investigated by in situ isotope-edited (H/D and (63)Cu/(65)Cu) surface enhanced Raman spectroscopy (SERS) in aqueous solutions at physiological pH (7.0) in a potential window from -0.500 to -1.100 V. Theoretical modeling by DFT calculations at the B3LYP/6-311++G(d,p) level for light atoms and LANL2DZ with ECP for copper a...

Cálculos de densidade funcional (B3LYP/LANL2DZ) para clusters metálicos de amônia foram efetuados para obter comprimentos de ligação, modos de estiramento vibracional M-N, energias de ligação, cargas atômicas de Mulliken e potenciais adiabáticos de ionização. Os resultados indicam que átomos de cobre formam ligações mais intensas com amônia do que com prata ou ouro. A interação da ligação Ag n ...

Single crystals of a new organic–inorganic hybrid compound (C3H7N6)2[ZnCl4]·H2O was synthesized and characterized by X-ray diffraction at room temperature, FT-IR FT-Raman spectroscopies, optical absorption photoluminescence behavior. The title belongs to the triclinic space group P1¯, in crystal structure, inorganic layers are built from tetrachloridozincate anions [ZnCl4]2− free water molecule...

Organotin(IV) compounds show great potential as antitumor metallodrugs with lower toxicity and higher antiproliferative activity. Histone deacetylases (HDAC) inhibitors are characterized by high bioavailability low toxicity. In this contribution, the two novel octahedral organotin(IV) complexes of physiologically active hydroxamate-based ligands, N-hydroxy-4- phenylbutanamide (HL1) N-hydroxy-2-...

Se4+ and N3- ions were used as codopants to enhance the photocatalytic activity of TiO₂ under sunlight irradiation. The Se/N codoped photocatalysts were prepared through a simple wet-impregnation method followed by heat treatment using SeCl₄ and urea as the dopant sources. The prepared photocatalysts were well characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), UV-...