The geometrical structures of wurtzite CrX （X=As, Sb, O, Se, and Te） were optimized, then their electric and magnetic properties were investigated by the first-principle calculations within the generalized gradient ...The geometrical structures of wurtzite CrX （X=As, Sb, O, Se, and Te） were optimized, then their electric and magnetic properties were investigated by the first-principle calculations within the generalized gradient approximation for the exchange-correlation functional based on the density functional theory. These Cr-phosphides and Cr-sulphides were predicted to be half-metallic ferromagnets whose spin-polarization at the Fermi level is absolutely 100%. The molecular magnetic moments of Cr-phosphides and Cr-sulphides are 3.00 and 4.00 μB, which arise mainly from Cr-ions, respectively. There is ferromagnetic coupling in both Cr- phosphides and Cr-sulphides. The Curie temperatures of Cr-sulphides and Cr-phosphides are high. The electronic structures of Cr-ions are a1g^2↑↓t1u^4↑↓t1u^1↑↓eg^2↑↓in Cr-phosphides and a1g^2↑↓t1u^4↑↓t1u^1↑t2g^3↑in Cr-sulphides, respectively.展开更多
Aim To investigate the NMR spectroscopy of amlodipine and risperidone.Methods 1D NMR and 2D NMR experimental techniques of gCOSY, gHSQC and gHMBC were wsed. Results Theassignments of the ~1H and ^(13) C NMR data for t...Aim To investigate the NMR spectroscopy of amlodipine and risperidone.Methods 1D NMR and 2D NMR experimental techniques of gCOSY, gHSQC and gHMBC were wsed. Results Theassignments of the ~1H and ^(13) C NMR data for the two drugs were performed and confirmed by theevidence of J_(HF) and J_(CF). Conclusion The structures of amlodipine and risperidone wereconfirmed by careful analysis of regular 1D and 2D NMR spectroscopy.展开更多
基金ACKNOWLEDGMENTS This work was supported by the Chongqing Natural Science Foundation （No.CSTC2007BB4391 and No.CSTC2008BB4083） and the Chongqing Science and Technology Foundation （No.kj060515 and No.kj080518）
文摘The geometrical structures of wurtzite CrX （X=As, Sb, O, Se, and Te） were optimized, then their electric and magnetic properties were investigated by the first-principle calculations within the generalized gradient approximation for the exchange-correlation functional based on the density functional theory. These Cr-phosphides and Cr-sulphides were predicted to be half-metallic ferromagnets whose spin-polarization at the Fermi level is absolutely 100%. The molecular magnetic moments of Cr-phosphides and Cr-sulphides are 3.00 and 4.00 μB, which arise mainly from Cr-ions, respectively. There is ferromagnetic coupling in both Cr- phosphides and Cr-sulphides. The Curie temperatures of Cr-sulphides and Cr-phosphides are high. The electronic structures of Cr-ions are a1g^2↑↓t1u^4↑↓t1u^1↑↓eg^2↑↓in Cr-phosphides and a1g^2↑↓t1u^4↑↓t1u^1↑t2g^3↑in Cr-sulphides, respectively.
文摘Aim To investigate the NMR spectroscopy of amlodipine and risperidone.Methods 1D NMR and 2D NMR experimental techniques of gCOSY, gHSQC and gHMBC were wsed. Results Theassignments of the ~1H and ^(13) C NMR data for the two drugs were performed and confirmed by theevidence of J_(HF) and J_(CF). Conclusion The structures of amlodipine and risperidone wereconfirmed by careful analysis of regular 1D and 2D NMR spectroscopy.
