The formation process and composition of the acrylonitrile/urea inclusion compounds (AN/UIC) with different aging times and AN/urea molar feed ratios are studied by differential scanning calorimetry (DSC) and X-ra...The formation process and composition of the acrylonitrile/urea inclusion compounds (AN/UIC) with different aging times and AN/urea molar feed ratios are studied by differential scanning calorimetry (DSC) and X-ray diffraction (XRD). It is suggested that DSC can determine the guest/host ratio and the heat of decomposition. Meanwhile, the guest/host ratio and heat of decomposition are obtained, which are 1.17 and 5361.53 J/mol, respec- tively. It is suggested AN molecules included in urea canal lattice may be packed flat against each other. It is found that the formation of AN/UIC depends on the aging time. XRD results reveal that once AN molecules enter urea lattice, AN/UIC are formed, which possess the final structure. When AN molecules are sufficient, the length of AN molecular arrays in urea canals increases as aging time prolonging until urea tunnels are saturated by AN.展开更多
A novel inclusion compound of [Mn(dca)2(3-nic)2]n·(3-nic)2n(1,dca = dicyanamide,3-nic = nicotinamide) has been prepared and characterized by single-crystal X-ray diffraction,elemental analysis and IR.This...A novel inclusion compound of [Mn(dca)2(3-nic)2]n·(3-nic)2n(1,dca = dicyanamide,3-nic = nicotinamide) has been prepared and characterized by single-crystal X-ray diffraction,elemental analysis and IR.This complex crystallizes in the triclinic system,space group P1 with a = 7.5979(8),b = 7.7128(9),c = 14.5346(17),α = 100.094(2),β = 92.444(2),γ = 116.736(2)o,V = 741.72(15) 3,Z = 1,Dc = 1.512 g/cm3,Mr = 675.55,μ = 0.507 mm-1,F(000) = 347,S = 1.023,the final R = 0.0400 and wR = 0.1010.The inclusion compound is constructed by a three-dimensional host network that consists of dca,3-nic and Mn2+ with coordination and hydrogen-bonding interactions.In the network,one-dimensional rectangular channels are formed,and the guest molecules(3-nic) are included in the channels.The guest molecules interlink with the host through strong hydrogen bonds.展开更多
A new inclusion complex thiourea with tetrabutylammonium salicylate and water, 4(C4H9)4N+C7H5O3 ?4(NH2)2CS?2H2O, has been prepared and characterized by X-ray crystallo- graphy. Crystal data: MoKα radiation, triclin...A new inclusion complex thiourea with tetrabutylammonium salicylate and water, 4(C4H9)4N+C7H5O3 ?4(NH2)2CS?2H2O, has been prepared and characterized by X-ray crystallo- graphy. Crystal data: MoKα radiation, triclinic, space group P1 with a = 13.505(5), b = 13.645(5), c = 30.720(10) ?, α = 92.872(7), β = 92.329(7), γ = 92.538(7)°, V = 5643.0(3) ?3, C96H184N12O14S4, Mr = 1858.79, Z = 2, Dc = 1.094 g/cm3, μ = 0.143 mm-1, F(000) = 2040, R = 0.0694 and wR = 0.1282 for 4303 observed reflections with I > 2σ(I). There are three different layer type host-lattices in the crystal structure of the title compound. All of them are formed by [(NH2)2CS·(C7H5O3 )]4 tetramers, but water molecules are located between tetramers and link them by hydrogen bonds to generate ribbons at c = 0 and 1/2, and isolated tetramers are arranged side by side at c = 1/4. The tetrabutylammonium cations are sandwiched between puckered layers.展开更多
Two polymorphs of the inclusion compound [(n-C4H9)4N]+'(C13H903)H2O have been prepared and characterized by X-ray crystallography. Polymorph 1: triclinic P1, a = 13.4982(2), b = 13.5743(2), c = 17.1996(2)...Two polymorphs of the inclusion compound [(n-C4H9)4N]+'(C13H903)H2O have been prepared and characterized by X-ray crystallography. Polymorph 1: triclinic P1, a = 13.4982(2), b = 13.5743(2), c = 17.1996(2) A, at = 67.045(1),β = 77.845(1), γ= 88.762(1)°, V = 2830.43(7) A3, Z = 4, R = 0.0491, wR= 0.1276; Polymorph 2: tetragonal P43, a = b = 13.53690(1) A, c = 30.8491(8) A, V = 5653.02(16) A3, Z = 8, R = 0.0448, wR = 0.0984. In these two crystal structures, the hydrogen-bonded ribbons built of 4,4'-dihydroxybenzophenone (DHBP, C13H1003) anions and water molecules are orderly arranged to generate two-dimensional host layers, with tetrabutylammonium cations contained between the layers to form the sandwich-like inclusion compounds. The structures of 1 and 2, which exist as two polymorphs, both display the similar packing pattern and hydrogen-bond linking model.展开更多
In this work, we report the preparation of silver nanoparticles (AgNPs) and the nanodecoration of α-cyclodextrin inclusion compounds (α-CD IC) microcrystals that contain palmitic (PAc) and stearic acids (SAc) like g...In this work, we report the preparation of silver nanoparticles (AgNPs) and the nanodecoration of α-cyclodextrin inclusion compounds (α-CD IC) microcrystals that contain palmitic (PAc) and stearic acids (SAc) like guest molecules. These IC provide a suitable environment for nucleation, epitaxial growth and immobilization of AgNPs that were obtained by the magnetron sputtering technique. The use of α-CD IC substrates with a specific surface morphology in which the functional group of the guest molecule faces outward preferentially from a crystal plane, is an efficient method for the preparation of AgNPs with a low size dispersion, which is probably due to the high affinity between the functional group of the surfactant carboxylic acid guest with the metal nanoparticles.展开更多
: The crystal structure of an inclusion compound formed between acetyl-ferrocene pyridine-2, 6-diformylhydrazone and ethanol was report in the present work.The crystal of C33,H35N5O3Fe2 is monoclinic, space group C2/c...: The crystal structure of an inclusion compound formed between acetyl-ferrocene pyridine-2, 6-diformylhydrazone and ethanol was report in the present work.The crystal of C33,H35N5O3Fe2 is monoclinic, space group C2/c with a = 23. 249 (3 ), b=ll. 576(2), c=22. 794(4) A, β=103. 53(l)’, V=5964(1) A3, Mr=66l- 37, Z=8, Dc= 1. 473g/cm3, F (000) = 2752. 00, μ = 10. l5 cm-1. It was found that theethanol molecule present in the crystal lattice depends on the van der Waals force ratherthan hydrogen bonding.展开更多
The (β-cyclodextrin (CD) dimer bridged with aspartic acid (ASP) derivative, FITC-ASP(NH-(-CD)2 (Host, FITC=fluorescein-4-isothiocyanate), was synthesized. Fluorescence polarization study showed that the novel host fo...The (β-cyclodextrin (CD) dimer bridged with aspartic acid (ASP) derivative, FITC-ASP(NH-(-CD)2 (Host, FITC=fluorescein-4-isothiocyanate), was synthesized. Fluorescence polarization study showed that the novel host formed an inclusion compound, [FITC-ASP(NH-(-CD)2]ATA, for which Kd was determined to be 5.0×10-6 mol/L by Beacon 2000 Analyzer, when ATA (Guest) = Adm-Trp-Arg-Arg-NH2 (Adm = 1-adamantanecarboxylic acid, Trp = tryptophan, Arg = arginine), where Kd is the dissociation constant in aqueous solution at 298 K.展开更多
Quantum chemical calculations were carried out to investigate the structures and properties for the inclusion complexes of nitrobenzene (NB) into β-cyclodextrin. Two low-energy conformations of β-cyclodextrin (A ...Quantum chemical calculations were carried out to investigate the structures and properties for the inclusion complexes of nitrobenzene (NB) into β-cyclodextrin. Two low-energy conformations of β-cyclodextrin (A and B) in the gas phase were initially investigated by the PM3 and B3LYP/6-31+G(d,p) calculations, respectively. Three different orientations were considered in the inclusion process of A and B with NB to form 1:1 complexes. Potential energy scan by PM3 calculations indicated that the phenyl orientation Ab for conformation A and the equator orientation Bc for conformation B are more favorable in energy, respectively. We also considered the 2:1 inclusion complexes of host A or B with guest NB in the gas phase. PM3 calculation indicated that the host-guest interaction energies to form 1:1 complexes are more negative than those to form 2:1 NB/B complexes. Finally, we studied the solvent effect of NB/CD complex, and PM3 results show that the influence of water molecules on the inclusion process is very important. The driving forces for the inclusion process and the geometries of complexes were discussed in detail.展开更多
An equation for determining the equilibrium association constant (KA) of cyclodextrin inclusion complex with fluorescence anisotropy is derived and used to determine KA of pyrene-B-cyclodextrin inclusion complex. The ...An equation for determining the equilibrium association constant (KA) of cyclodextrin inclusion complex with fluorescence anisotropy is derived and used to determine KA of pyrene-B-cyclodextrin inclusion complex. The existing forms of cyclodextrin inclusion complex in solution, the interaction type of host with guest, and the possibility of application of B-cyclodextrin in the analysis of metal ions using naphthalene derivative as a ligand are discussed based on the equation derived along with the curve of fluorescence anisotropy versus cyclodextrin concentration of guest/cyclodextrin system.展开更多
Background and Originality Content,Inclusion single crystals(IsCs)are characterized by the encapsulation of guest molecules within the crystal lattice of a host framework,resulting in,well-defined channels or cavities...Background and Originality Content,Inclusion single crystals(IsCs)are characterized by the encapsulation of guest molecules within the crystal lattice of a host framework,resulting in,well-defined channels or cavities throughout the material. Host molecules can be broadly di.Videdinto wo main categories.i)The more widespreadgroup is unimolecular inclusion compounds where one host molecule interacts with one guest species.Familiar examples of this cate-gory include calixarenes,cyclodextrins,crown ethers,bai cavitands.cucurbituils,uoaciyclophanes,and various carcerands,ii) the other is multimoiecular inclusion caompounds where two or more host molecules are involved in forming cavities,channels,or layers in the crystal structure to accommodate guest molecules.Host molecules of,this kind include urea,choleic acis,Dianin's compound,etc.,and crystline porous materials such as metal-organic poliyhedrali and porous organic[18]cagesll are well-known examples.展开更多
A novel method for the synthesis of N-monosubstituted aniline and its derivatives via β-cyclodextrin (CD) host-guest complexes has been presented. The mild reaction gives the title compounds with high selectivity i...A novel method for the synthesis of N-monosubstituted aniline and its derivatives via β-cyclodextrin (CD) host-guest complexes has been presented. The mild reaction gives the title compounds with high selectivity in good yields of 90-98%.展开更多
文摘The formation process and composition of the acrylonitrile/urea inclusion compounds (AN/UIC) with different aging times and AN/urea molar feed ratios are studied by differential scanning calorimetry (DSC) and X-ray diffraction (XRD). It is suggested that DSC can determine the guest/host ratio and the heat of decomposition. Meanwhile, the guest/host ratio and heat of decomposition are obtained, which are 1.17 and 5361.53 J/mol, respec- tively. It is suggested AN molecules included in urea canal lattice may be packed flat against each other. It is found that the formation of AN/UIC depends on the aging time. XRD results reveal that once AN molecules enter urea lattice, AN/UIC are formed, which possess the final structure. When AN molecules are sufficient, the length of AN molecular arrays in urea canals increases as aging time prolonging until urea tunnels are saturated by AN.
基金Supported by the project of Scientific Research Foundation for Talent Introduction of Chongqing university (No. 0903005104728)
文摘A novel inclusion compound of [Mn(dca)2(3-nic)2]n·(3-nic)2n(1,dca = dicyanamide,3-nic = nicotinamide) has been prepared and characterized by single-crystal X-ray diffraction,elemental analysis and IR.This complex crystallizes in the triclinic system,space group P1 with a = 7.5979(8),b = 7.7128(9),c = 14.5346(17),α = 100.094(2),β = 92.444(2),γ = 116.736(2)o,V = 741.72(15) 3,Z = 1,Dc = 1.512 g/cm3,Mr = 675.55,μ = 0.507 mm-1,F(000) = 347,S = 1.023,the final R = 0.0400 and wR = 0.1010.The inclusion compound is constructed by a three-dimensional host network that consists of dca,3-nic and Mn2+ with coordination and hydrogen-bonding interactions.In the network,one-dimensional rectangular channels are formed,and the guest molecules(3-nic) are included in the channels.The guest molecules interlink with the host through strong hydrogen bonds.
基金Supported by the National Natural Science Foundation of China (29973005) Natural Science Foundation of Beijing (2042013)
文摘A new inclusion complex thiourea with tetrabutylammonium salicylate and water, 4(C4H9)4N+C7H5O3 ?4(NH2)2CS?2H2O, has been prepared and characterized by X-ray crystallo- graphy. Crystal data: MoKα radiation, triclinic, space group P1 with a = 13.505(5), b = 13.645(5), c = 30.720(10) ?, α = 92.872(7), β = 92.329(7), γ = 92.538(7)°, V = 5643.0(3) ?3, C96H184N12O14S4, Mr = 1858.79, Z = 2, Dc = 1.094 g/cm3, μ = 0.143 mm-1, F(000) = 2040, R = 0.0694 and wR = 0.1282 for 4303 observed reflections with I > 2σ(I). There are three different layer type host-lattices in the crystal structure of the title compound. All of them are formed by [(NH2)2CS·(C7H5O3 )]4 tetramers, but water molecules are located between tetramers and link them by hydrogen bonds to generate ribbons at c = 0 and 1/2, and isolated tetramers are arranged side by side at c = 1/4. The tetrabutylammonium cations are sandwiched between puckered layers.
文摘Two polymorphs of the inclusion compound [(n-C4H9)4N]+'(C13H903)H2O have been prepared and characterized by X-ray crystallography. Polymorph 1: triclinic P1, a = 13.4982(2), b = 13.5743(2), c = 17.1996(2) A, at = 67.045(1),β = 77.845(1), γ= 88.762(1)°, V = 2830.43(7) A3, Z = 4, R = 0.0491, wR= 0.1276; Polymorph 2: tetragonal P43, a = b = 13.53690(1) A, c = 30.8491(8) A, V = 5653.02(16) A3, Z = 8, R = 0.0448, wR = 0.0984. In these two crystal structures, the hydrogen-bonded ribbons built of 4,4'-dihydroxybenzophenone (DHBP, C13H1003) anions and water molecules are orderly arranged to generate two-dimensional host layers, with tetrabutylammonium cations contained between the layers to form the sandwich-like inclusion compounds. The structures of 1 and 2, which exist as two polymorphs, both display the similar packing pattern and hydrogen-bond linking model.
文摘In this work, we report the preparation of silver nanoparticles (AgNPs) and the nanodecoration of α-cyclodextrin inclusion compounds (α-CD IC) microcrystals that contain palmitic (PAc) and stearic acids (SAc) like guest molecules. These IC provide a suitable environment for nucleation, epitaxial growth and immobilization of AgNPs that were obtained by the magnetron sputtering technique. The use of α-CD IC substrates with a specific surface morphology in which the functional group of the guest molecule faces outward preferentially from a crystal plane, is an efficient method for the preparation of AgNPs with a low size dispersion, which is probably due to the high affinity between the functional group of the surfactant carboxylic acid guest with the metal nanoparticles.
文摘: The crystal structure of an inclusion compound formed between acetyl-ferrocene pyridine-2, 6-diformylhydrazone and ethanol was report in the present work.The crystal of C33,H35N5O3Fe2 is monoclinic, space group C2/c with a = 23. 249 (3 ), b=ll. 576(2), c=22. 794(4) A, β=103. 53(l)’, V=5964(1) A3, Mr=66l- 37, Z=8, Dc= 1. 473g/cm3, F (000) = 2752. 00, μ = 10. l5 cm-1. It was found that theethanol molecule present in the crystal lattice depends on the van der Waals force ratherthan hydrogen bonding.
文摘The (β-cyclodextrin (CD) dimer bridged with aspartic acid (ASP) derivative, FITC-ASP(NH-(-CD)2 (Host, FITC=fluorescein-4-isothiocyanate), was synthesized. Fluorescence polarization study showed that the novel host formed an inclusion compound, [FITC-ASP(NH-(-CD)2]ATA, for which Kd was determined to be 5.0×10-6 mol/L by Beacon 2000 Analyzer, when ATA (Guest) = Adm-Trp-Arg-Arg-NH2 (Adm = 1-adamantanecarboxylic acid, Trp = tryptophan, Arg = arginine), where Kd is the dissociation constant in aqueous solution at 298 K.
基金Supported by the National Natural Science Foundation of China (No. 20773107, 20877049)China Postdoctoral Science Foundation (No. 20080431123)Jiangsu Planned Projects for Postdoctoral Research Funds (No. 0801020C)
文摘Quantum chemical calculations were carried out to investigate the structures and properties for the inclusion complexes of nitrobenzene (NB) into β-cyclodextrin. Two low-energy conformations of β-cyclodextrin (A and B) in the gas phase were initially investigated by the PM3 and B3LYP/6-31+G(d,p) calculations, respectively. Three different orientations were considered in the inclusion process of A and B with NB to form 1:1 complexes. Potential energy scan by PM3 calculations indicated that the phenyl orientation Ab for conformation A and the equator orientation Bc for conformation B are more favorable in energy, respectively. We also considered the 2:1 inclusion complexes of host A or B with guest NB in the gas phase. PM3 calculation indicated that the host-guest interaction energies to form 1:1 complexes are more negative than those to form 2:1 NB/B complexes. Finally, we studied the solvent effect of NB/CD complex, and PM3 results show that the influence of water molecules on the inclusion process is very important. The driving forces for the inclusion process and the geometries of complexes were discussed in detail.
文摘An equation for determining the equilibrium association constant (KA) of cyclodextrin inclusion complex with fluorescence anisotropy is derived and used to determine KA of pyrene-B-cyclodextrin inclusion complex. The existing forms of cyclodextrin inclusion complex in solution, the interaction type of host with guest, and the possibility of application of B-cyclodextrin in the analysis of metal ions using naphthalene derivative as a ligand are discussed based on the equation derived along with the curve of fluorescence anisotropy versus cyclodextrin concentration of guest/cyclodextrin system.
基金support from the National Natural Science Foundation of China(52061135103 and 52203287).
文摘Background and Originality Content,Inclusion single crystals(IsCs)are characterized by the encapsulation of guest molecules within the crystal lattice of a host framework,resulting in,well-defined channels or cavities throughout the material. Host molecules can be broadly di.Videdinto wo main categories.i)The more widespreadgroup is unimolecular inclusion compounds where one host molecule interacts with one guest species.Familiar examples of this cate-gory include calixarenes,cyclodextrins,crown ethers,bai cavitands.cucurbituils,uoaciyclophanes,and various carcerands,ii) the other is multimoiecular inclusion caompounds where two or more host molecules are involved in forming cavities,channels,or layers in the crystal structure to accommodate guest molecules.Host molecules of,this kind include urea,choleic acis,Dianin's compound,etc.,and crystline porous materials such as metal-organic poliyhedrali and porous organic[18]cagesll are well-known examples.
基金Natural Science Foundation of China(No.20472067)the Science Foundation of Education Department of Fujian Province(No.JB06070).
文摘A novel method for the synthesis of N-monosubstituted aniline and its derivatives via β-cyclodextrin (CD) host-guest complexes has been presented. The mild reaction gives the title compounds with high selectivity in good yields of 90-98%.