The pale green powder of nickel L-threonate Ni（C4H7O5）2·2H2O was prepared from excess nickelous dihydroxycarbonate and L-threonic acid obtained by double decomposition reaction of calcium L-threonate with oxali...The pale green powder of nickel L-threonate Ni（C4H7O5）2·2H2O was prepared from excess nickelous dihydroxycarbonate and L-threonic acid obtained by double decomposition reaction of calcium L-threonate with oxalic acid at 80 ℃ for 2 h. The IR spectra indicated that Ni 2+ was in coordination with oxygen atom of the carboxyl group of L-threonic acid with coordination number of 4. The TG-DTG results showed the compound discomposes into NiO at 380 ℃ in nitrogen atmosphere. The constant volume combustion energy of the compound, ΔcE, determined by a precise rotating-bomb combustion calorimeter at 298.15 K, was （-3 515.22±1.97） kJ/mol. The standard enthalpy of combustion, ΔcH0m, and standard enthalpy of formation, ΔfH0m, were calculated to be -3 512.74±1.97 kJ/mol and -2 447.51±2.26 kJ/mol, respectively.展开更多
合成了3,3-二硝基氮杂环丁烷(DNAZ)的酰基衍生物N-乙酰基-3,3-二硝基氮杂环丁烷(ADNAZ)和N-甲酰基-3,3-二硝基氮杂环丁烷(FDNAZ),并得到可用于X射线衍射的单晶.ADNAZ属于正交晶系,P212121空间群,晶胞参数a=0.6844(3)nm,b=0.6994(3)nm,c=...合成了3,3-二硝基氮杂环丁烷(DNAZ)的酰基衍生物N-乙酰基-3,3-二硝基氮杂环丁烷(ADNAZ)和N-甲酰基-3,3-二硝基氮杂环丁烷(FDNAZ),并得到可用于X射线衍射的单晶.ADNAZ属于正交晶系,P212121空间群,晶胞参数a=0.6844(3)nm,b=0.6994(3)nm,c=1.6948(6)nm,V=0.8112nm3,Z=4.FDNAZ属于单斜晶系,P21/c空间群,晶胞参数a=1.0322(4)nm,b=0.6054(2)nm,c=1.1268(4)nm,β=100.135(5)°,V=0.6932nm3,Z=4.用ADF(Amsterdam density functional)的DFT(Density functional theo-ry)方法对两个化合物进行了几何优化和频率计算,得到了其几何构型参数、原子Hirshfeld电荷、原子间Mayer键级和前线轨道能量及组成.理论分析表明,两个化合物中活性较大的原子均为酰基氧原子.展开更多
Binuclear mixed valent manganese complex [(Phen) 2Mn( μ O) 2Mn(Phen) 2] (ClO 4) 3·CH 2ClCOOH·2H 2O was synthesized by the reaction of [Mn 3O(O 2CCH 2Cl) 6(C 5H 5N) 2(H 2O)] ·CH 2ClCOO·H 2O with Ph...Binuclear mixed valent manganese complex [(Phen) 2Mn( μ O) 2Mn(Phen) 2] (ClO 4) 3·CH 2ClCOOH·2H 2O was synthesized by the reaction of [Mn 3O(O 2CCH 2Cl) 6(C 5H 5N) 2(H 2O)] ·CH 2ClCOO·H 2O with Phen and NaClO 4 in the CH 2ClCOOH CH 2ClCOONa buffer (pH=4.0). X ray diffraction result for the single crystal shows that the crystal is triclinic, space group P 1, with a =\{1.182 64(7)\} nm, b =1.449 32(8) nm, c =1.664 99(9) nm, α =104.585 0(10)°, β =97.123 0(10)°, \{ γ =\}106.921 0(10)°, V =2.581 6(3) nm 3, Z =2, D c=1.660 g·cm -3 , R =0.052 2. A peak at 640 nm in UV Vis spectrum is designed to the electronic transition of bridge legend O 2- to Mn(Ⅲ). Cyclic voltammogram shows that the complex in CH 3CN undergoes two quasi reversible one electron redox reactions at E 1/2 =1.25 V and E 1/2 =0.33 V, respectively.展开更多
文摘The pale green powder of nickel L-threonate Ni（C4H7O5）2·2H2O was prepared from excess nickelous dihydroxycarbonate and L-threonic acid obtained by double decomposition reaction of calcium L-threonate with oxalic acid at 80 ℃ for 2 h. The IR spectra indicated that Ni 2+ was in coordination with oxygen atom of the carboxyl group of L-threonic acid with coordination number of 4. The TG-DTG results showed the compound discomposes into NiO at 380 ℃ in nitrogen atmosphere. The constant volume combustion energy of the compound, ΔcE, determined by a precise rotating-bomb combustion calorimeter at 298.15 K, was （-3 515.22±1.97） kJ/mol. The standard enthalpy of combustion, ΔcH0m, and standard enthalpy of formation, ΔfH0m, were calculated to be -3 512.74±1.97 kJ/mol and -2 447.51±2.26 kJ/mol, respectively.
文摘合成了3,3-二硝基氮杂环丁烷(DNAZ)的酰基衍生物N-乙酰基-3,3-二硝基氮杂环丁烷(ADNAZ)和N-甲酰基-3,3-二硝基氮杂环丁烷(FDNAZ),并得到可用于X射线衍射的单晶.ADNAZ属于正交晶系,P212121空间群,晶胞参数a=0.6844(3)nm,b=0.6994(3)nm,c=1.6948(6)nm,V=0.8112nm3,Z=4.FDNAZ属于单斜晶系,P21/c空间群,晶胞参数a=1.0322(4)nm,b=0.6054(2)nm,c=1.1268(4)nm,β=100.135(5)°,V=0.6932nm3,Z=4.用ADF(Amsterdam density functional)的DFT(Density functional theo-ry)方法对两个化合物进行了几何优化和频率计算,得到了其几何构型参数、原子Hirshfeld电荷、原子间Mayer键级和前线轨道能量及组成.理论分析表明,两个化合物中活性较大的原子均为酰基氧原子.
基金the National Natural Science Foundation of China(21101127,21073141)National Defense Pre-Research Foundation of China(9140A28020111BQ3401)National Defense Pre-Research Foundation of China(A3120110005)~~
文摘Binuclear mixed valent manganese complex [(Phen) 2Mn( μ O) 2Mn(Phen) 2] (ClO 4) 3·CH 2ClCOOH·2H 2O was synthesized by the reaction of [Mn 3O(O 2CCH 2Cl) 6(C 5H 5N) 2(H 2O)] ·CH 2ClCOO·H 2O with Phen and NaClO 4 in the CH 2ClCOOH CH 2ClCOONa buffer (pH=4.0). X ray diffraction result for the single crystal shows that the crystal is triclinic, space group P 1, with a =\{1.182 64(7)\} nm, b =1.449 32(8) nm, c =1.664 99(9) nm, α =104.585 0(10)°, β =97.123 0(10)°, \{ γ =\}106.921 0(10)°, V =2.581 6(3) nm 3, Z =2, D c=1.660 g·cm -3 , R =0.052 2. A peak at 640 nm in UV Vis spectrum is designed to the electronic transition of bridge legend O 2- to Mn(Ⅲ). Cyclic voltammogram shows that the complex in CH 3CN undergoes two quasi reversible one electron redox reactions at E 1/2 =1.25 V and E 1/2 =0.33 V, respectively.
