The complex of[N,N,N ’ ,N ’- tetrakis(2 - benzimida zolyl methyl) - 1,4 - diethylene amino] - glycol ether(EGTB)with zinc (Ⅱ) ,[Zn 2 (EGTB)Cl 2 ](ClO 4 ) 2 · CH 3 OH · 3H 2 O was synthesized and character...The complex of[N,N,N ’ ,N ’- tetrakis(2 - benzimida zolyl methyl) - 1,4 - diethylene amino] - glycol ether(EGTB)with zinc (Ⅱ) ,[Zn 2 (EGTB)Cl 2 ](ClO 4 ) 2 · CH 3 OH · 3H 2 O was synthesized and characterized with element analysis,UV and IR spectroscopy,and X - ray diffraction method.The crystal belongs to monoclinic with space group of P2 1 /c.The cell parameters are a=1.4376(2)nm,b=2.52650(4)nm,c=1.43531(2)nm,β =101.7037(8) ° ,Z=4,F(000)=2376,D c =1.503g · cm -3 ,The final R=0.0804,wR 2 =0.2236.Biological activities of the complexe was traced by UV - Vis spectrum.The result demonstrates that the complexe has good catalytic abliliy.CCDC:180994.展开更多
Four pyrimidine derivatives and six corresponding complexes with Cu（Ⅱ） and Zn（Ⅱ） were synthesized and characterized by elemental analysis, thermoanalysis, IR, UV spectra and molar conductivity measurements. Prel...Four pyrimidine derivatives and six corresponding complexes with Cu（Ⅱ） and Zn（Ⅱ） were synthesized and characterized by elemental analysis, thermoanalysis, IR, UV spectra and molar conductivity measurements. Preliminary biological tests showed that complexes 1（CuL2Cl2（R=CH3）） and 5（ZnL2Cl2（R=n-C3H7）） exhibited a certain weeding activity against wheat and barnyard grass.展开更多
The geometric configurations of binuclear Zinc( complex Zn2[(n-Bu)2NCSS]4 and the ligand Na[(n-Bu)2 NCSS] have been optimized by B3LYP quantum chemical method. The electronic structures have been performed by density ...The geometric configurations of binuclear Zinc( complex Zn2[(n-Bu)2NCSS]4 and the ligand Na[(n-Bu)2 NCSS] have been optimized by B3LYP quantum chemical method. The electronic structures have been performed by density functional theory at B3LYP/6-31G* level. The electronic spectrums of the complex and ligand were calculated by ZINDO/S-CIS method. It is indicated from the calculation that: (1) The coordination effect of bridging ligand is bigger than that of chelating one, and the bridging ligands also translate more charge to Zn than the chelating one. (2) The calculated results about electronic spectrums are similarly to experimental measurement, and farther explain that absorption band at λ=267 nm of complex is assigned to two n → π* transitions :one arising from the bridging ligands and the another mainly arising from the chelating ligands;but absorption band at λ=236 nm of complex is assigned to π → π* transition which the electron mainly translates from the bridging ligands to the chelating ligands. (3) By consideration of delocalization and polar effects in coordination, the charge transfer from ligand to metal decreases the π-π and p-π conjugation effects in the chromophore group NCS2 and to increase the energy needed for the π → π* and n → π* transitions, and results in the absorption bands shifting towards the short wavelength direction.展开更多
文摘The complex of[N,N,N ’ ,N ’- tetrakis(2 - benzimida zolyl methyl) - 1,4 - diethylene amino] - glycol ether(EGTB)with zinc (Ⅱ) ,[Zn 2 (EGTB)Cl 2 ](ClO 4 ) 2 · CH 3 OH · 3H 2 O was synthesized and characterized with element analysis,UV and IR spectroscopy,and X - ray diffraction method.The crystal belongs to monoclinic with space group of P2 1 /c.The cell parameters are a=1.4376(2)nm,b=2.52650(4)nm,c=1.43531(2)nm,β =101.7037(8) ° ,Z=4,F(000)=2376,D c =1.503g · cm -3 ,The final R=0.0804,wR 2 =0.2236.Biological activities of the complexe was traced by UV - Vis spectrum.The result demonstrates that the complexe has good catalytic abliliy.CCDC:180994.
文摘Four pyrimidine derivatives and six corresponding complexes with Cu（Ⅱ） and Zn（Ⅱ） were synthesized and characterized by elemental analysis, thermoanalysis, IR, UV spectra and molar conductivity measurements. Preliminary biological tests showed that complexes 1（CuL2Cl2（R=CH3）） and 5（ZnL2Cl2（R=n-C3H7）） exhibited a certain weeding activity against wheat and barnyard grass.
文摘The geometric configurations of binuclear Zinc( complex Zn2[(n-Bu)2NCSS]4 and the ligand Na[(n-Bu)2 NCSS] have been optimized by B3LYP quantum chemical method. The electronic structures have been performed by density functional theory at B3LYP/6-31G* level. The electronic spectrums of the complex and ligand were calculated by ZINDO/S-CIS method. It is indicated from the calculation that: (1) The coordination effect of bridging ligand is bigger than that of chelating one, and the bridging ligands also translate more charge to Zn than the chelating one. (2) The calculated results about electronic spectrums are similarly to experimental measurement, and farther explain that absorption band at λ=267 nm of complex is assigned to two n → π* transitions :one arising from the bridging ligands and the another mainly arising from the chelating ligands;but absorption band at λ=236 nm of complex is assigned to π → π* transition which the electron mainly translates from the bridging ligands to the chelating ligands. (3) By consideration of delocalization and polar effects in coordination, the charge transfer from ligand to metal decreases the π-π and p-π conjugation effects in the chromophore group NCS2 and to increase the energy needed for the π → π* and n → π* transitions, and results in the absorption bands shifting towards the short wavelength direction.
