Identifying the Azobenzene/Aniline reaction intermediate on TiO2-(110) : a DFT Study

Density functional theory (DFT) calculations, both with and without dispersion corrections, have been performed to investigate the nature of the common surface reaction intermediate that has been shown to exist on TiO2(110) as a result of exposure to either azobenzene (C6H5N═NC6H5) or aniline (C6H5NH2). Our results confirm the results of a previous DFT study that dissociation of azobenzene into two adsorbed phenyl imide (C6H5N) fragments, as was originally proposed, is not energetically favorable. We also find that deprotonation of aniline to produce this surface species is even more strongly energetically disfavored. A range of alternative surface species has been considered, and while dissociation of azobenzene to form surface C6H4NH species is energetically favored, the same surface species cannot form from adsorbed aniline. On the contrary, adsorbed aniline is much the most stable surface species. Comparisons with experimental determinations of the local adsorption site, the Ti–N bond length, the molecular orientation, and the associated C 1s and N 1s photoelectron core level shifts are all consistent with the DFT results for adsorbed aniline and are inconsistent with other adsorbed species considered. Possible mechanisms for the hydrogenation of azobenzene required to produce this surface species are discussed

Como obter sucesso na cultura do feijoeiro no Estado de Minas Gerais.

Tem por finalidade difundir uma nova cultivar de feijão, a 'BRSMG Talismã', recomendada para o Estado de Minas Gerais, e fornecer sugestões de tecnologias que certamente deverão contribuir para o aumento da produtividade.bitstream/CNPAF/19513/1/circ_50.pd

Strategies for selecting individuals in common bean breeding programs.

The aim of this study was to compare selection strategies in identifying the individuals who will lead to the best progenies in order to continue the selection process