Single crystals of 8-hydroxy-5-nitroquinolinium p-toluene sulfonate (HNT) were grown by the slow evaporation solution growth technique. The structure was elucidated single-crystal X-ray diffraction analysis, and crystal belongs to monoclinic system with space group C2/c. crystallinity HNT studied powder analysis. presence functional groups determined FT-IR spectral band gap energy is estimated ...

Density functional theory calculations were performed to investigate the interactions of NH3 molecules with TiO2/MoS2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. Given the need to further comprehend the behavior of the NH3 molecules oriented between the TiO2 nanoparticle and MoS2 monolayer, we have geometrically optimized the complex systems ...

The organic nonlinear optical crystal of Diphenylamine(DPA) has been successfully grown by slow evaporation technique. Functional groups of the Diphenylamine(DPA) were confirmed by FTIR. The optical transmittance of DPA recognized by UV-Vis-NIR studies and the lower cutoff wavelength of the single crystal and thus it could be perfomed as NLO material. The NLO property of the DPA crystal has bee...

Introdução: A fissura labiopalatina é a deformidade congênita mais comum da face, e o seu manejo requer uma abordagem multiprofissional interdisciplinar para um correto tratamento, que se consiga assim, além do resultado estético satisfatório, retorno função através melhora fala alimentação, por fim, devolvendo paciente ao convívio social. As cirurgias primarias (queiloplastia palatoplastia) sã...

The reactions, in the gas phase, between alkali-earth monocations (Mg(+), Ca(+), Sr(+), Ba(+)) and CH3X (X = Cl, Br) have been theoretically studied. The stationary points on the potential energy surfaces were characterized at the Density Functional Theory level on the framework of the mPW1K functional with the QZVPP Ahlrichs's basis sets. A complementary kinetics study has also been performed ...

Using density functional theory (DFT) with the PBE0 density functional we investigated the role of surface dopants in the molecular and dissociative adsorption of O2 onto Al clusters of types Al50, Al50Alad, Al50X and Al49X, where X represents a dopant atom of the following elements Si, Mg, Cu, Sc, Zr, and Ti. Each dopant atom was placed on the Al(111) surface as an adatom or as a substitutiona...

the potential energy surface of gaseous glycine determined years ago in the ab initio b3lyp/6-311++g** calculations is composed of thirteen stable conformers. we performed the ab initiomolecular orbital calculations as the starting point to carry out a force field and normal coordinatecalculation on the most stable conformer of non-zwitterionic glycine [conformer (i)]. thecalculations were carr...

objective(s): first-principles calculations have been carried out to investigate the interaction of aspirin molecule with nitrogen-doped tio2 anatase nanoparticles using the density functional theory method in order to fully exploit the biosensing capabilities of tio2 particles. methods: for this purpose, we have mainly studied the adsorption of the aspirin molecule on the fivefold coordinated ...

Imaging the charge distributions and structures of molecules clusters will promote understanding dynamics quantum system. Here, we report a method by using an Ar atom as tip to probe benzene (Bz) cations in gas phase. Remarkably, measured Bz cation (QH =0.204,QC=-0.037)and dication =0.248,QC=0.0853)agree well with calculated Mulliken distributions,and dimer is reconstructed distributions. The t...