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Huang, Guimei,Zhang, Xia,Fan, Yuhua,Bi, Caifeng,Yan, Xingchen,Zhang, Zhongyu,Zhang, Nan Korean Chemical Society 2013 Bulletin of the Korean Chemical Society Vol.34 No.10
A new complex [$Ni(phen)(C_9H_8Br_2NO_3)_2{\cdot}2CH_3OH{\cdot}2H_2O$] [phen: 1,10-phenanthroline $C_9H_8Br_2NO_3$: 3,5-dibromo-L-tyrosine] was synthesized and characterized by IR, elemental analysis and single crystal X-ray diffraction. X-ray crystallography shows that Ni(II) ion is six-coordinated. The Ni(II) ion coordinates with four nitrogen atoms and two oxygen atoms from three ligands, forming a mononuclear Ni(II) complex. The crystal crystallizes in the Orthorhombic system, space group $P2_12_12$ with a = 12.9546 ${\AA}$, b = 14.9822 ${\AA}$, c = 9.9705 ${\AA}$, V = 1935.2 ${\AA}$, Z = 1, F(000) = 1008, S = 0.969, ${\rho}_{calcd}=1.742g{\cdot}cm^{-3}$, ${\mu}=4.688mm^{-1}$, $R_1$ = 0.0529 and $wR_2$ = 0.0738 for 3424 observed reflections (I > $2{\sigma}(I)$). Theoretical study of the title complex was carried out by density functional theory (DFT) method and the B3LYP method employing the $6-3l+G^*$ basis set. The energy gap between HOMO and LUMO indicates that this complex is prone to interact with DNA. CCDC: 908041.
Guimei Huang,Xia Zhang,Yuhua Fan,Caifeng Bi,Xingchen Yan,Zhongyu Zhang,Nan Zhang 대한화학회 2013 Bulletin of the Korean Chemical Society Vol.34 No.10
A new complex [Ni(phen)(C9H8Br2NO3)2·2CH3OH·2H2O] [phen: 1,10-phenanthroline C9H8Br2NO3: 3,5- dibromo-L-tyrosine] was synthesized and characterized by IR, elemental analysis and single crystal X-ray diffraction. X-ray crystallography shows that Ni(II) ion is six-coordinated. The Ni(II) ion coordinates with four nitrogen atoms and two oxygen atoms from three ligands, forming a mononuclear Ni(II) complex. The crystal crystallizes in the Orthorhombic system, space group P21212 with a = 12.9546 Å, b = 14.9822 Å, c = 9.9705 Å, V = 1935.2 Å, Z = 1, F(000) = 1008, S = 0.969, ρcalcd = 1.742 g·cm−3, μ = 4.688 mm–1, R1 = 0.0529 and wR2 = 0.0738 for 3424 observed reflections (I > 2σ(I )). Theoretical study of the title complex was carried out by density functional theory (DFT) method and the B3LYP method employing the 6-3l+G* basis set. The energy gap between HOMO and LUMO indicates that this complex is prone to interact with DNA. CCDC: 908041.