Two series of lanthanide compounds, namely, chlorides containing different numbers of both 1,10-phenanthroline （Phen） molecules and chloride anions in the first coordination sphere, and Schiff Bases （SBs） derived ...Two series of lanthanide compounds, namely, chlorides containing different numbers of both 1,10-phenanthroline （Phen） molecules and chloride anions in the first coordination sphere, and Schiff Bases （SBs） derived from Pyridoxal （PL） and amino acids, were characterized by single crystal X-ray diffraction and luminescence techniques. The combined use of these techniques for the analysis of long-distance europium non-covalent interactions was performed for the first time. As a result, the correlation between supramolecular organization and the features of the Eum electronic transitions was found for the compounds of the first series. Strong non-covalent interactions between pyridoxal tings of SBs （the second series of compotmd） led to the formation of 1：2 species and four-dentate coordination function of these SBs in aqueous solution.展开更多
The intermolecular interactions in the dimers of m-nisoldipine polymorphism were studied by B3LYP calculations and quantum theory of ＂atoms in molecules＂ （QTAIM） studies. Four geometries of dimers were obtained： ...The intermolecular interactions in the dimers of m-nisoldipine polymorphism were studied by B3LYP calculations and quantum theory of ＂atoms in molecules＂ （QTAIM） studies. Four geometries of dimers were obtained： dimer I （a：dimer, O…H--N）, dimer II （b-dimer, O…H--N）, dimer III （b-dimer, n-stacking-c）, and dimer IV （b-dimer, n-stacking-p）. The interaction energies of the four dimers are along the sequence of II〉I〉III〉IV. The intermolecular distance of the interactions follows the order： I （O…H--N）〈II （O…H--N）, and III （n-stacking）〈 IV （n-stacking）. Both the O…H--N hydrogen-bonding and n-stacking interactions belong to weak non-covalent interactions. The O…H--N hydrogen-bonding interactions with more electrostatic characters are stronger than the n-stacking interactions. The strength of the weak interactions decreases in the order： I〉II〉III〉IV, and the electrostatic character decreases along the sequence： I〉II〉III〉IV.展开更多
基金Russian Science Support Foundation, Russian Foundation of Basic Research (07-03-12196 and grant MK-6026.2008.9)
文摘Two series of lanthanide compounds, namely, chlorides containing different numbers of both 1,10-phenanthroline （Phen） molecules and chloride anions in the first coordination sphere, and Schiff Bases （SBs） derived from Pyridoxal （PL） and amino acids, were characterized by single crystal X-ray diffraction and luminescence techniques. The combined use of these techniques for the analysis of long-distance europium non-covalent interactions was performed for the first time. As a result, the correlation between supramolecular organization and the features of the Eum electronic transitions was found for the compounds of the first series. Strong non-covalent interactions between pyridoxal tings of SBs （the second series of compotmd） led to the formation of 1：2 species and four-dentate coordination function of these SBs in aqueous solution.
基金Project supported by the National Natural Science Foundation of China （Nos. 20801017, 20973053, 21073051）, the Natural Science Foundation of Hebei Province （Nos. B2010000371, B2011205058）, the Education Department Foundation of Hebei Province （No.ZD2010126）.
文摘The intermolecular interactions in the dimers of m-nisoldipine polymorphism were studied by B3LYP calculations and quantum theory of ＂atoms in molecules＂ （QTAIM） studies. Four geometries of dimers were obtained： dimer I （a：dimer, O…H--N）, dimer II （b-dimer, O…H--N）, dimer III （b-dimer, n-stacking-c）, and dimer IV （b-dimer, n-stacking-p）. The interaction energies of the four dimers are along the sequence of II〉I〉III〉IV. The intermolecular distance of the interactions follows the order： I （O…H--N）〈II （O…H--N）, and III （n-stacking）〈 IV （n-stacking）. Both the O…H--N hydrogen-bonding and n-stacking interactions belong to weak non-covalent interactions. The O…H--N hydrogen-bonding interactions with more electrostatic characters are stronger than the n-stacking interactions. The strength of the weak interactions decreases in the order： I〉II〉III〉IV, and the electrostatic character decreases along the sequence： I〉II〉III〉IV.
