作者机构：
[Deng Yi-Fang; Chen Man-Sheng; Kuang Dai-Zhi; Zhang Chun-Hua; Tang Si-Ping] Hengyang Normal Univ, Dept Chem & Mat Sci, Hengyang 421008, Hunan, Peoples R China.
通讯机构：
[Zhang Chun-Hua] H;Hengyang Normal Univ, Dept Chem & Mat Sci, Hengyang 421008, Hunan, Peoples R China.
关键词：
锰配合物;晶体结构;6-二氯苯甲酸;水热合成
摘要：
A dinuclear manganese(II) complex, [Mn-2(L-1)(2)(phen)(4)]center dot(ClO4)(2) (1), has been synthesized and structurally characterized (HL1=2,6-dichlorobenzoic acid, phen=1,10-phenanthroline). It crystallizes in triclinic system, space group P1 with a=1.1123(4) nm, b=1.378 2(4) nm, c=2.085 7(3) nm, alpha=93.768(2)degrees, beta=90.606(10)degrees, gamma=95.606(3)degrees, V=3.174 8(15) nm(3), Z=2, C62H38Cl6Mn2N8O12, M-r=1 409.58, D-c=1.475 g.cm(-3), mu=0.718 mm(-1), F(000)=1 428, R= 0.064 3, wR =0.138 3. In the crystal the manganese atom is six-coordinated by two oxygen atoms from two different 2,6-dichlorobenzolate molecules and four nitrogen atoms from two 1,10-phenanthroline molecules, completing an octahedral geometry.
摘要：
运用从头算MP2和密度泛函B3LYP方法,在6-311++G**基组水平上对第一主族阳离子-苯复合体系的构型进行了自由优化,并定义阳离子位于苯环正上方.频率计算表明为合理构型,复合物的键长、原子电荷、分子轨道成份、前沿轨道能等表明,碱金属阳离子与苯的作用包含p-π和s-π作用方式,阳离子与苯结合时电子从苯向阳离子转移,形成电荷转移复合物,与氢键的结合方式相似.M+…benzene and benzene…M+…benzene复合物的红外光谱特征频率分别位于120～740cm-1和140～890cm-1,为阳离子垂直于环平面上作来回振动,其红外光谱振动频率随Li、Na、K向长波方向红移,并红外强度随Li、Na、K降低.
摘要：
The title compound was prepared by the reaction of di(2,4,6-trichlorobenzyl) stannic chloride with quinoline-2-formate and characterized with elemental analysis, 1H NMR, IR and X-ray diffraction methods. It crystallizes in monoclinic, space group P2_1/n with a = 1.3138(3), b = 1.8756(4), c = 1.4599(3) nm, β = 92.731(3)°, V = 3.5933(12) nm~3, Z = 4, D_c = 1.795 g/cm~3, μ(MoKα) = 1.425 mm~(-1), F(000) = 1920, R = 0.0778, w_R = 0.2286 (for I > 2σ(I)) and R = 0.0932, w_R = 0.2415 (for all data). The independent reflections were 6359, among which 5030 were observed (I > 2 σ(I)) and used in the succeeding refinement. Structural analysis indicates that Sn is in a distorted octahedral coordination environment, and a three-dimensional network could be observed via intermolecular hydrogen bonds. Finally, the stability, frontier orbital composition and energy of the title compound were discussed with Lanl2dz basis set and G98W program.
作者：
Deng Yi-Fang;Chen Man-Sheng;Kuang Dai-Zhi*;Zhang Chun-Hua;Tang Si-Ping
期刊：
无机化学学报,2008年24(9):1535-1538 ISSN：1001-4861
通讯作者：
Kuang Dai-Zhi
作者机构：
[Deng Yi-Fang; Chen Man-Sheng; Kuang Dai-Zhi; Zhang Chun-Hua; Tang Si-Ping] Hengyang Normal Univ, Dept Chem & Mat Sci, Hengyang 421008, Hunan, Peoples R China.
通讯机构：
[Kuang Dai-Zhi] H;Hengyang Normal Univ, Dept Chem & Mat Sci, Hengyang 421008, Hunan, Peoples R China.
关键词：
锰配合物;晶体结构;5-二甲基苯甲酸;水热合成
摘要：
The title compound, [Mn3(L)6(CH3OH) 2]n·0.5nH2O (1), where HL=3,5-dimethylbenzoic acid, was synthesized and its crystal structure was determined by X-ray diffraction structure analysis. The crystal is of triclinic, space group P1 with a=1.275 1(13) nm, b=1.354 6(14) nm, c=1.882 3(19) nm, α=110.826(1)°, β=94.358(2)°, γ=108.038(1)°, V=2.825 4(5) nm3, Z=1, Mr=2 265.77, Dc=1.332 g·cm-3, μ=0.723 mm-1, F(000)=1 180, R int=0.037, R=0.056 4, wR=0.128 5. In the crystal the manganese atom is six-coordinated by six oxygen atoms, completing an octahedral geometry. The molecules are connected by 3,5-dimethylbenzoic acid to form a 1D chain structure bridged. CCDC: 694097.
摘要：
The title compound, [Mn_4(O_2CH)_4(phen)_8](ClO_4)_4·6H_2O (1), where phen= 1,10-phenanthroline, was synthesized and its crystal structure was determined by X-ray diffraction structure analysis. The crystal is of monoclinic, space group P2/c with a= 1.928 0(16) nm, b = 1.297 0(11) nm, c =2.126 4(18) nm, V=5.242 2(8) nm~3, Z=2, M_r=2 347.36,D, c=1.487 g·cm~(-3)，μ=0.659 mm-1, F(000)=2 400, R_(int)=0.043 7, R=0.052 3, wR=0.118 6. The Mn atoms are octahedrally coordinated by two O atoms of two ligands and four N atoms of two 1,10-phenanthroline molecules. The carboxyl group coordinates to Mn(Ⅱ) in the bridging bidentate mode. CCDC: 675520.
作者机构：
[邓奕芳; 张春华; 陈满生; 邝代治; 唐斯萍] Department of Chemistry and Materials Science, Hengyang Normal University, Hengyang, Hunan 421008, China;[蔡金华] Department of Chemistry and Life Science, Hechi University, Yizhou, Guangxi 546300, China
通讯机构：
[Chen, M.-S.] D;Department of Chemistry and Materials Science, , Hengyang, Hunan 421008, China
关键词：
锰配合物;晶体结构;甲酸;水热合成
摘要：
The title compound, [Mn4(O2CH)4(phen)8](ClO4)4·6H2O (1), where phen= 1,10-phenanthroline, was synthesized and its crystal structure was determined by X-ray diffraction structure analysis. The crystal is of monoclinic, space group P2/c with a= 1.928 0(16) nm, b = 1.297 0(11) nm, c =2.126 4(18) nm, V=5.242 2(8) nm3, Z=2, Mr=2 347.36,D, c=1.487 g·cm-3，μ=0.659 mm-1, F(000)=2 400, Rint=0.043 7, R=0.052 3, wR=0.118 6. The Mn atoms are octahedrally coordinated by two O atoms of two ligands and four N atoms of two 1,10-phenanthroline molecules. The carboxyl group coordinates to Mn(Ⅱ) in the bridging bidentate mode. CCDC: 675520.
摘要：
The gas-phase basicities of the fatty amines can be measured by their proton affinities. In this paper, the gas phase alkalescence of about eighteen compounds are calculated by the methods of HF and B3LYP, the calculation results are agreed with the experimental values. The gas-phase alkalescence of these compounds are as follows: a. MeNH2 ＜ EtNH2 ＜ PrNH2＜ n-BuNH2＜ n-PentylNH2＜ n-HexylNH2; b. Me2NH＜ Et2NH＜ Pr2NH＜ n-Bu2NH＜ n-Pen tyl2NH＜ n-Hexyl2NH; c. Me3N＜ Et3N＜ Pr3N＜ n-Bu3N＜ n-Pentyl3N＜ n-Hexyl3N; d. Me3N＞ Me2 NH＞MeNH2, Et3 N＞ Et2 NH＞ EtNH2, Pr3 N＞ Pr2 NH ＞PrNH2, n-Bu3 N＞ n- Bu2 NH＞ n- BuNH2, n- Pentyl3 N＞n- Pentyl2 NH＞ n- PentylNH2, n- Hexyl3 N＞ n- Hexyl2 NH＞ n- HexylNH2.
摘要：
The title complex {[(C_6H_5CH_2)_4Sn_2(OOCC_9H_(11))(ONHCH_2C_6H_5)]O}_2 (C_9H_(11)COO= 2,4,6- trimethylbenzolicate) has been synthesized by the reaction of bis-benzyltin oxide with 2,4,6-trimethylbenzolic acid and N-benzylhydroxylamine in 1:1:1 molar radio (C_(45)H_(47)NO_4Sn_2) and characterized by IR,1H NMR spectra and elemental analysis,and its crystal structure was determined by X-ray diffraction.It crystallizes in monoclinic,space group P2_1/c with a = 1.5654(5),b = 1.6467(6),c = 1.7433(6) nm,β = 111.729(5)°,Z= 2,V= 4.175(2) nm~3,M_r = 903.22,D_c = 1.437g/cm~3,μ = 1.238 mm~(-1),F(000) = 1824,R = 0.0440 and wR = 0.0906.The structure shows that the central tin atom is five-coordinated to assume a distorted trigonal bipyramidal configuration.The compound belongs to centrosymmetric dimer structure with four-membered central endo-cyclic Sn2O2 units in which the bridging oxygen atoms are tri-coordinated.
作者机构：
[Zeng Rong-ying] Hengyang Normal Univ, Dept Chem & Mat Sci, Hengyang 421008, Peoples R China.;Guangxi Normal Univ, Dept Chem, Guilin 541004, Peoples R China.
通讯机构：
[Zeng Rong-ying] H;Hengyang Normal Univ, Dept Chem & Mat Sci, Hengyang 421008, Peoples R China.
摘要：
Based on hydrophobic and electrostatic interactions, a norfloxacin (NOF) imprinted polymer (PI) was prepared by the combined use of bismethacryloyl-beta-cyclodextrin (BMA-beta-CD) and 2-(diethylamino)ethylmethacrylate (DEAEM) as functional monomers. Compared with the molecularly imprinted polymers (MIPs) using only BMA-P-CD or DEAEM as a functional monomer, P-2 and P-3, respectively, P, showed higher binding affinity and specificity for NOF in aqueous media. Scatchard plot analysis revealed that two classes of binding sites were formed in the imprinted polymer with dissociation constants of 0.32 mu mol/ml and 1.19 mu mol/ml, respectively. It demonstrated that the combination of hydrophobic effect and electrostatic interaction in molecular imprinting was essential for the improvement of the selective ability of the imprinted polymer. Factors that influenced rebinding of the imprinted polymer including pH, water content in the adsorbed solution were explored. (C) 2007 Elsevier B.V. All rights reserved.
