In this paper, the chemical bond features of the coordinate compound crystal [Mn (H2O)4 (NCS)2D·(18- C- 6) have been studied by means Mulliken's bond orders, charge distribution, and electronic density of sta...In this paper, the chemical bond features of the coordinate compound crystal [Mn (H2O)4 (NCS)2D·(18- C- 6) have been studied by means Mulliken's bond orders, charge distribution, and electronic density of states etc. calculated by means of CNDO/2 molecular orbital theory and based on a molecular fragment model of this compound. The results show that the main bonding fashion between the transition metal coordinate unit [Mn(H2O)4(NCS)2] and ether ring of 18-C-6 is quite highly localized hydrogen bond.展开更多
The title compound was prepared from the reaction of diaza-18-crown-6 and sodium chloroacetate in aqueous solution and crystallized from ethanol solution by standing for a long time. The complex [Na(C16H28N2O8)·N...The title compound was prepared from the reaction of diaza-18-crown-6 and sodium chloroacetate in aqueous solution and crystallized from ethanol solution by standing for a long time. The complex [Na(C16H28N2O8)·Na(H2O)5]2Cl-·2H2O+·H2O (Mr = 655. 45) crystalizes in triclinic system,space group P1 with a = 9. 623(2),b = 10. 902(3),c=15. 867(3) A ;α= 104. 63(2),β= 105. 42(2),γ=99. 88(2)°,V = 1502. 3A3,Dc=1. 09gcm-3,Z = 2,F(000) = 516,final R=0. 075 for 3218 observed reflections. The donor atoms O(4) ,O(7) ,O(13) ,O(16) ,N(1) and N(10) from the crown ether as well as the oxygen atoms O(21) and O(26) from two car boxy lato anions are coordinated cooperatively to the Na(1)+ ion to form crown ether solvated cation in a tetragonal prismatic geometry. The O(22) of one carboxylato anion, which does not coordinate the Na(1) + ion,interacts with the Na(2)+ion together with the oxygen atoms of five water molecules to form a hydrated cation having a deformed octahedral configuration.展开更多
Crystal of N , N'-bis(2-methoxy-l-naphthylmethyl)-4,13-diaza-18-crown-6 potassium iodide diethanol solvate[(C36H46N2O6)K]+I- · 2C2H5OH (Mr = 860. 47) is orthorhombic with space group Pcab, a = 17. 531(5), 6 =...Crystal of N , N'-bis(2-methoxy-l-naphthylmethyl)-4,13-diaza-18-crown-6 potassium iodide diethanol solvate[(C36H46N2O6)K]+I- · 2C2H5OH (Mr = 860. 47) is orthorhombic with space group Pcab, a = 17. 531(5), 6 = 21. 149(8), c = 23. 060(4)(?). F=8550. 00(?)3, Z = 8, F(000) = 3167. 64 and Dc=1. 337g/ cm3, μ = 8. 74cm-1, R = 0. 057. In the title complex, the donor atoms of the macro-ring are arranged in a twisted boat conformation. The potassium ion is octa-coordi-nated with four oxygen and two nitrogen atoms of the macro-ring and two oxygen atoms of the two side arms at the same side to form a distorted hexagonal bipyramid.展开更多
The title compounds,C_(24)H_(32)Cl_2,N_2O_4(I)and C_(26)H_(32)BaCl_2N_4O_4S_2 (Ⅱ)have been synthesized and crystal structures determined. The crystallographic data are as follows: (I)M_r=483. 44,orthorhombic, space g...The title compounds,C_(24)H_(32)Cl_2,N_2O_4(I)and C_(26)H_(32)BaCl_2N_4O_4S_2 (Ⅱ)have been synthesized and crystal structures determined. The crystallographic data are as follows: (I)M_r=483. 44,orthorhombic, space group P2_12_12_1,a= 4. 852 (1), b= 11. 989(2), c=41. 231 (8) A, V=2398. 7(8) A￣3, Z=4, μ(MoKa)=3. 07 cm￣(-1), D_c=1. 338 g/cm￣3, F(000)=960, R=0. 0678, R_w=0. 0514. (Ⅱ) M_r=736.93, monoclinic, space group P2_1/c, a=8. 801 (2), b=11. 653(9) , c=15. 756(6) A,β=105. 96(3)°, V=1553. 7(14) A￣3, Z= 2, μ(MoKa)=16. 58 cm￣(-1), D_c=1. 575 g/ cm￣3, F(000)= 740. In compound Ⅱ, the Ba cation is coordinated by four oxygen atoms, two mitrogen atoms of diazo-18-crown-6 and two nitrogen atoms from SCN￣- to form a distorted D_(6h) geometry with the Ba￣(2+) at the center of crystallographic symmetry.展开更多
文摘In this paper, the chemical bond features of the coordinate compound crystal [Mn (H2O)4 (NCS)2D·(18- C- 6) have been studied by means Mulliken's bond orders, charge distribution, and electronic density of states etc. calculated by means of CNDO/2 molecular orbital theory and based on a molecular fragment model of this compound. The results show that the main bonding fashion between the transition metal coordinate unit [Mn(H2O)4(NCS)2] and ether ring of 18-C-6 is quite highly localized hydrogen bond.
基金Project supported by the National Foundation of Natural Sciences
文摘The title compound was prepared from the reaction of diaza-18-crown-6 and sodium chloroacetate in aqueous solution and crystallized from ethanol solution by standing for a long time. The complex [Na(C16H28N2O8)·Na(H2O)5]2Cl-·2H2O+·H2O (Mr = 655. 45) crystalizes in triclinic system,space group P1 with a = 9. 623(2),b = 10. 902(3),c=15. 867(3) A ;α= 104. 63(2),β= 105. 42(2),γ=99. 88(2)°,V = 1502. 3A3,Dc=1. 09gcm-3,Z = 2,F(000) = 516,final R=0. 075 for 3218 observed reflections. The donor atoms O(4) ,O(7) ,O(13) ,O(16) ,N(1) and N(10) from the crown ether as well as the oxygen atoms O(21) and O(26) from two car boxy lato anions are coordinated cooperatively to the Na(1)+ ion to form crown ether solvated cation in a tetragonal prismatic geometry. The O(22) of one carboxylato anion, which does not coordinate the Na(1) + ion,interacts with the Na(2)+ion together with the oxygen atoms of five water molecules to form a hydrated cation having a deformed octahedral configuration.
基金Supported by the National Natural Science Foundation of China
文摘Crystal of N , N'-bis(2-methoxy-l-naphthylmethyl)-4,13-diaza-18-crown-6 potassium iodide diethanol solvate[(C36H46N2O6)K]+I- · 2C2H5OH (Mr = 860. 47) is orthorhombic with space group Pcab, a = 17. 531(5), 6 = 21. 149(8), c = 23. 060(4)(?). F=8550. 00(?)3, Z = 8, F(000) = 3167. 64 and Dc=1. 337g/ cm3, μ = 8. 74cm-1, R = 0. 057. In the title complex, the donor atoms of the macro-ring are arranged in a twisted boat conformation. The potassium ion is octa-coordi-nated with four oxygen and two nitrogen atoms of the macro-ring and two oxygen atoms of the two side arms at the same side to form a distorted hexagonal bipyramid.
文摘The title compounds,C_(24)H_(32)Cl_2,N_2O_4(I)and C_(26)H_(32)BaCl_2N_4O_4S_2 (Ⅱ)have been synthesized and crystal structures determined. The crystallographic data are as follows: (I)M_r=483. 44,orthorhombic, space group P2_12_12_1,a= 4. 852 (1), b= 11. 989(2), c=41. 231 (8) A, V=2398. 7(8) A￣3, Z=4, μ(MoKa)=3. 07 cm￣(-1), D_c=1. 338 g/cm￣3, F(000)=960, R=0. 0678, R_w=0. 0514. (Ⅱ) M_r=736.93, monoclinic, space group P2_1/c, a=8. 801 (2), b=11. 653(9) , c=15. 756(6) A,β=105. 96(3)°, V=1553. 7(14) A￣3, Z= 2, μ(MoKa)=16. 58 cm￣(-1), D_c=1. 575 g/ cm￣3, F(000)= 740. In compound Ⅱ, the Ba cation is coordinated by four oxygen atoms, two mitrogen atoms of diazo-18-crown-6 and two nitrogen atoms from SCN￣- to form a distorted D_(6h) geometry with the Ba￣(2+) at the center of crystallographic symmetry.
