In this study,the solid structure,dissolution behavior,thermodynamic properties and nucleation kinetics of malonamide were explored.Firstly,the Hirshfeld surface analysis and molecular electrostatic potential surface ...In this study,the solid structure,dissolution behavior,thermodynamic properties and nucleation kinetics of malonamide were explored.Firstly,the Hirshfeld surface analysis and molecular electrostatic potential surface were plotted to reveal the percentage contribution of various intermolecular contacts and location of the strongest hydrogen bond.Next,the solubility of malonamide in 12 solvents was determined by dynamic method at temperatures from 278.15 K to 318.15 K.Four thermodynamic models were applied to analyze solubility results.In addition,the thermodynamic properties were calculated to further analyze and discuss the dissolution behavior of malonamide.Moreover,the physicochemical properties of solvents were explored to express the solvent effects.The results illustrate“like dissolves like”,“mass transfer”and“solvent–solute interaction”rules play the synergistic effects on the dissolution process.The molecular dynamic simulation,including radial distribution function analysis and solvent free energy,was used to further explain the dissolution behavior.At last,the nucleation rate and effective interfacial energy in methanol solvent was measured and calculated to reveal the nucleation behaviour.展开更多
A novel malonamide-linked zinc bisporphyrinate[Zn_(2)-1]has been designed and synthesized.UV-vis and NMR spectroscopic studies suggest the molecule aggregates in solution.Such zinc bisporphyrinate is very CD-sensitive...A novel malonamide-linked zinc bisporphyrinate[Zn_(2)-1]has been designed and synthesized.UV-vis and NMR spectroscopic studies suggest the molecule aggregates in solution.Such zinc bisporphyrinate is very CD-sensitive when it is mixed with amino acid ethyl esters.The amplitude value of the induced circular dichroism(ICD)is up to ca.1500 L•mol^(−1)•cm^(−1).Further studies by ^(1)H NMR and UV-vis spectroscopies reveal amino acid esters function as monodentate ligands,and[Zn_(2)-1]interacts with amino acid ethyl esters through coordination and hydrogen bonding interactions.展开更多
基金financially supported by the Innovative Group Project of China (21621004)Demonstration Project of Integration of Science, Education and Industry in Qilu University of Technology (2020KJC-ZD09)
文摘In this study,the solid structure,dissolution behavior,thermodynamic properties and nucleation kinetics of malonamide were explored.Firstly,the Hirshfeld surface analysis and molecular electrostatic potential surface were plotted to reveal the percentage contribution of various intermolecular contacts and location of the strongest hydrogen bond.Next,the solubility of malonamide in 12 solvents was determined by dynamic method at temperatures from 278.15 K to 318.15 K.Four thermodynamic models were applied to analyze solubility results.In addition,the thermodynamic properties were calculated to further analyze and discuss the dissolution behavior of malonamide.Moreover,the physicochemical properties of solvents were explored to express the solvent effects.The results illustrate“like dissolves like”,“mass transfer”and“solvent–solute interaction”rules play the synergistic effects on the dissolution process.The molecular dynamic simulation,including radial distribution function analysis and solvent free energy,was used to further explain the dissolution behavior.At last,the nucleation rate and effective interfacial energy in methanol solvent was measured and calculated to reveal the nucleation behaviour.
基金This work was supported by the Natural Science Foundation of China(No.21271133)the Priority Academic Program Development of Jiangsu Higher Education Institutions.
文摘A novel malonamide-linked zinc bisporphyrinate[Zn_(2)-1]has been designed and synthesized.UV-vis and NMR spectroscopic studies suggest the molecule aggregates in solution.Such zinc bisporphyrinate is very CD-sensitive when it is mixed with amino acid ethyl esters.The amplitude value of the induced circular dichroism(ICD)is up to ca.1500 L•mol^(−1)•cm^(−1).Further studies by ^(1)H NMR and UV-vis spectroscopies reveal amino acid esters function as monodentate ligands,and[Zn_(2)-1]interacts with amino acid ethyl esters through coordination and hydrogen bonding interactions.
