A theoretical study on the alkali metal carboxylate-promoted L-Lactide polymerization
暂无分享,去创建一个
[1] Tetsuya Taketsugu,et al. Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces. , 2016, Chemical record.
[2] Tian Lu,et al. Multiwfn: A multifunctional wavefunction analyzer , 2012, J. Comput. Chem..
[3] Susan Selke,et al. Mechanical, Physical, and Barrier Properties of Poly(Lactide) Films , 2003 .
[4] Parr,et al. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.
[5] T. Satoh,et al. Alkali Metal Carboxylate as an Efficient and Simple Catalyst for Ring-Opening Polymerization of Cyclic Esters , 2018 .
[6] Agnieszka Gadomska‐Gajadhur,et al. Poly(lactic acid) for Biomedical Application–Synthesis of Biocompatible Mg Catalyst and Optimization of Its Use in Polymerization of Lactide with the Aid of Design of Experiments , 2018, Organic Process Research & Development.
[7] I. Nifant’ev,et al. Coordination Ring-Opening Polymerization of Cyclic Esters: A Critical Overview of DFT Modeling and Visualization of the Reaction Mechanisms , 2019, Molecules.
[8] R. Preziosi,et al. Abiotic and biotic environmental degradation of the bioplastic polymer poly(lactic acid): A review , 2017 .
[9] Rubens Maciel Filho,et al. Poly-lactic acid synthesis for application in biomedical devices - a review. , 2012, Biotechnology advances.
[10] Yosuke Sumiya,et al. Implementation and performance of the artificial force induced reaction method in the GRRM17 program , 2017, J. Comput. Chem..
[11] I. Krucinska,et al. Application of the melt-blown technique in the production of shape-memory nonwoven fabrics from a blend of poly(L-lactide) and atactic poly[(R,S)-3-hydroxy butyrate] , 2018 .
[12] S. Grimme,et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.
[13] Ya-Fan Lin,et al. Mechanistic Insight into the Ring-Opening Polymerization of ε-Caprolactone and L-Lactide Using Ketiminate-Ligated Aluminum Catalysts , 2019, Polymers.
[14] Shuaifei Guo,et al. The mechanism of ring‐opening polymerization of L‐lactide by ICl3 catalysts: Halogen bond catalysis or participating in reactions? , 2019, J. Comput. Chem..
[15] W. R. Wadt,et al. Ab initio effective core potentials for molecular calculations , 1984 .
[16] George M. Whitesides,et al. Estimating the Entropic Cost of Self-Assembly of Multiparticle Hydrogen-Bonded Aggregates Based on the Cyanuric Acid·Melamine Lattice , 1998 .
[17] Donald G Truhlar,et al. Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases. , 2012, Journal of chemical theory and computation.
[18] J. Lunt. Large-scale production, properties and commercial applications of polylactic acid polymers , 1998 .
[19] A. Becke,et al. Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.
[20] D. Truhlar,et al. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .
[21] R. Auras,et al. Poly(lactic acid)-Mass production, processing, industrial applications, and end of life. , 2016, Advanced drug delivery reviews.
[22] K. Morokuma,et al. Intrinsic reaction coordinate: Calculation, bifurcation, and automated search , 2015 .
[23] H. Sardón,et al. Benzoic Acid as an Efficient Organocatalyst for the Statistical Ring-Opening Copolymerization of ε-Caprolactone and L-Lactide: A Computational Investigation , 2019 .
[24] K. Fukui. The path of chemical reactions - the IRC approach , 1981 .
[25] C. Cramer,et al. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. , 2009, The journal of physical chemistry. B.
[26] C. Zhang,et al. A Mini Review on the Functional Biomaterials Based on Poly(lactic acid) Stereocomplex , 2016 .
[27] Wen‐Hua Sun,et al. Recent progress in the application of group 1, 2 & 13 metal complexes as catalysts for the ring opening polymerization of cyclic esters , 2019, Inorganic Chemistry Frontiers.
[28] H. Tsuji. Poly(lactic acid) stereocomplexes: A decade of progress. , 2016, Advanced drug delivery reviews.
[29] Satoshi Maeda,et al. Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods. , 2013, Physical chemistry chemical physics : PCCP.
[30] F. Weigend,et al. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. , 2005, Physical chemistry chemical physics : PCCP.