Estimation and comparison of conventional and genomic breeding values in Holstein cattle of Antioquia, Colombia

ABSTRACT Objetive. To estimate and compare breeding values (EBV) using the conventional method (BLUP) and genomic breeding values (MEBV and GEBV) estimated through bayes C method for milk yield and milk quality traits in dairy cattle in Antioquia, Colombia. Materials and methods. Two methods were used to estimate breeding values: BLUP to estimate conventional breeding value (EBV) and bayes C to estimate genomic values (MEBV and GEBV). The traits evaluated were: milk yield (PL), protein percentage (PPRO), fat percentage (PGRA) and score somatic cell (SCS). The methods (BLUP and bayes C) were compared using Person correlation (rp), Spearman rank correlation (rs) and linear regression coefficient (b). Results. The Pearson and Spearman correlations among EBVs and genomic values (MEBV and GEBV) (rpMEBV;EBV and rsGEBV;EBV) were greater than 0.93 and the linear regression coefficients of EBVs on genomic values (MEBV and GEBV) (bMEBV;EBV, and bGEBV;EBV) ranged between 0.954 and 1.051 in all traits evaluated. Conclusions. The predictions of genomic values (MEBV and GEBV), using bayes C method were consistent with the predictions of the EBVs estimate through the conventional method (BLUP) in conditions of high Colombian tropic, allowing to obtain high associations between the breeding values

Thermal Stability of <i>N</i>,<i>N</i>′‑Bis(1-ethylpropyl)perylene-3,4,9,10-tetracarboxdiimide Films on Cu(100)

The thermal stability of <i>N</i>,<i>N</i>′-bis­(1-ethylpropyl)-perylene-3,4,9,10-tetracarboxdiimide (EP-PTCDI) thin films deposited on Cu(100) has been characterized by using scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy (XPS), and low-energy electron diffraction (LEED). For one monolayer absorption, the molecules arrange with a (34−26) symmetry. After annealing the sample at 500 K, XPS measurements show that the molecules dissociate leaving the PTCDI core of the molecule on the surface. According to that, STM measurements show new images of molecules with the size of the PTCDI core, and without the characteristic ethylpropyl end groups. These remaining molecules cover most of the surface with ordered islands, presenting a different molecular arrangement. With the help of the experimental and simulated LEED patterns, the molecular arrangement can be described by a (−563.53) superstructure and its four rotational equivalents. However, complementary measurements of STM images at different tip-to-sample bias voltages showed variations of the local density of states for molecules absorbed at different absorption sites, reflecting a (−5676) commensurated arrangement

Structure-property relationships in push-pull amino/cyanovinyl end-capped oligothiophenes : quantum chemical and experimental studies

A series of push-pull chromophores built around thiophene-based π-conjugating spacers and bearing various types of amino-donors and cyanovinyl-acceptors have been analysed by means of UV-Vis-NIR, IR and Raman spectroscopic measurements in the solid state as well as in solution. The intramolecular charge transfer (ICT) of these π-conjugated systems has also been tested by analysing the ability of the solute molecules in undergoing shifts in their fluorescence emission maxima with increasing solvent polarity. These push-pull oligomers also display an attractive electrochemical behaviour since they generate stable species both upon oxidation and reduction. Oxidation mainly involves changes in the electron-rich aminooligothienyl half-part of the molecule and leads to the formation of stable cations. On the other hand, reduction to radical anions and dianions is mainly cyanovinyl-centered but also affects the π-conjugated electron-relay. Density functional theory (DFT) calculations have been carried out to help the assignment of the most relevant electronic and vibrational features and to derive useful information about the molecular structure of these NLO-phores.Fundação para a Ciência e a Tecnologia (FCT

Solvent-Free Synthesis of α‑Amino Nitrile-Derived Ureas

An efficient and environmentally friendly methodology for the solvent-free synthesis of α-amino nitrile derived ureas from α-amino acid based amino nitriles has been developed. At room temperature no epimerization was observed in the resulting ureas, but under microwave heating, epimerization occurred at the chiral center bearing the cyano group

Evidence for a Bis(Elongated σ)-Dihydrideborate Coordinated to Osmium

The formation and Atoms in Molecules (AIM) analysis of osmium­(IV) and osmium­(II) complexes containing dihydrideborate groups and primary aminoborane ligands are reported. Complex OsH₆(P^<i>i</i>Pr₃)₂ (<b>1</b>) loses a hydrogen molecule and the resulting unsaturated OsH₄(P^<i>i</i>Pr₃)₂ species coordinates 9-borabicycle[3.3.1]­nonane (HBbn) and pinacolborane (HBpin) to give the dihydrideborate derivatives OsH₃{κ²-<i>H</i>,<i>H</i>-(H₂BR₂)}­(P^<i>i</i>Pr₃)₂ (BR₂ = Bbn (<b>2</b>), Bpin (<b>3</b>)). The bonding situation in these compounds and in the related osmium­(II) derivative Os­(Bcat)­{κ²-<i>H</i>,<i>H</i>-(H₂Bcat)}­(CO)­(P^<i>i</i>Pr₃)₂ (<b>4</b>) (HBcat = catecholborane) has been analyzed by the AIM method. The Laplacian distributions in the Os–H–B plane exhibit a four-membered cyclic topology possessing two Os–H and two B–H bond critical points associated with one OsHHB ring critical point, which resembles that found for B₂H₆. The tetrahydride OsH₄(P^<i>i</i>Pr₃)₂ also coordinates catecholborane, which initially affords OsH₃{κ²-<i>H</i>,<i>H</i>-(H₂Bcat)}­(P^<i>i</i>Pr₃)₂ (<b>5</b>). In contrast to <b>2</b> and <b>3</b>, complex <b>5</b> reacts with a second molecule of HBcat to give the elongated σ-borane-{bis­(elongated σ)<i>-</i>dihydrideborate}-osmium­(II) derivative OsH­(η³-H₂Bcat)­(η²-HBcat)­(P^<i>i</i>Pr₃)₂ (<b>6</b>). Complexes <b>5</b> and <b>6</b> have been also analyzed via the AIM method. Complex <b>5</b> displays the same topology as complexes <b>2</b>–<b>4</b>. However, the OsH₂B unit of <b>6</b> shows, besides the Os–H and B–H bond critical points, an additional Os–B bond critical point, which is associated with a bond path running between these atoms. This double triangular topology is completed with the respective ring critical points. Reactions of <b>1</b> with dimethylamine–borane (H₃B·NHMe₂) and <i>tert</i>-butylamine–borane (H₃B·NH₂^<i>t</i>Bu) give OsH₂(η²:η²-H₂BNR₂)­(P^<i>i</i>Pr₃)₂ (NR₂ = NMe₂ (<b>7</b>), NH^<i>t</i>Bu (<b>8</b>)). The AIM analyses of <b>7</b> and <b>8</b> also reveal the occurrence of an Os–B bond critical point associated with a bond path running between those atoms. However, neither Os–H bond critical points nor bond paths are observed in the latter species

Evidence for a Bis(Elongated σ)-Dihydrideborate Coordinated to Osmium

The formation and Atoms in Molecules (AIM) analysis of osmium­(IV) and osmium­(II) complexes containing dihydrideborate groups and primary aminoborane ligands are reported. Complex OsH₆(P^<i>i</i>Pr₃)₂ (<b>1</b>) loses a hydrogen molecule and the resulting unsaturated OsH₄(P^<i>i</i>Pr₃)₂ species coordinates 9-borabicycle[3.3.1]­nonane (HBbn) and pinacolborane (HBpin) to give the dihydrideborate derivatives OsH₃{κ²-<i>H</i>,<i>H</i>-(H₂BR₂)}­(P^<i>i</i>Pr₃)₂ (BR₂ = Bbn (<b>2</b>), Bpin (<b>3</b>)). The bonding situation in these compounds and in the related osmium­(II) derivative Os­(Bcat)­{κ²-<i>H</i>,<i>H</i>-(H₂Bcat)}­(CO)­(P^<i>i</i>Pr₃)₂ (<b>4</b>) (HBcat = catecholborane) has been analyzed by the AIM method. The Laplacian distributions in the Os–H–B plane exhibit a four-membered cyclic topology possessing two Os–H and two B–H bond critical points associated with one OsHHB ring critical point, which resembles that found for B₂H₆. The tetrahydride OsH₄(P^<i>i</i>Pr₃)₂ also coordinates catecholborane, which initially affords OsH₃{κ²-<i>H</i>,<i>H</i>-(H₂Bcat)}­(P^<i>i</i>Pr₃)₂ (<b>5</b>). In contrast to <b>2</b> and <b>3</b>, complex <b>5</b> reacts with a second molecule of HBcat to give the elongated σ-borane-{bis­(elongated σ)<i>-</i>dihydrideborate}-osmium­(II) derivative OsH­(η³-H₂Bcat)­(η²-HBcat)­(P^<i>i</i>Pr₃)₂ (<b>6</b>). Complexes <b>5</b> and <b>6</b> have been also analyzed via the AIM method. Complex <b>5</b> displays the same topology as complexes <b>2</b>–<b>4</b>. However, the OsH₂B unit of <b>6</b> shows, besides the Os–H and B–H bond critical points, an additional Os–B bond critical point, which is associated with a bond path running between these atoms. This double triangular topology is completed with the respective ring critical points. Reactions of <b>1</b> with dimethylamine–borane (H₃B·NHMe₂) and <i>tert</i>-butylamine–borane (H₃B·NH₂^<i>t</i>Bu) give OsH₂(η²:η²-H₂BNR₂)­(P^<i>i</i>Pr₃)₂ (NR₂ = NMe₂ (<b>7</b>), NH^<i>t</i>Bu (<b>8</b>)). The AIM analyses of <b>7</b> and <b>8</b> also reveal the occurrence of an Os–B bond critical point associated with a bond path running between those atoms. However, neither Os–H bond critical points nor bond paths are observed in the latter species

Redox-Assisted Osmium-Promoted C–C Bond Activation of Alkylnitriles

The redox-assisted C­(sp)–C­(sp³) bond activation of alkylnitriles coordinated to osmium­(II) dihydride fragments has been performed with an osmium­(VI) polyhydride to liberate alkanes and generate dinuclear complexes formed by two osmium­(IV) polyhydride moieties linked by only one CN bridge. In addition, the bonding situation in these novel dinuclear species has been computationally studied