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16-P-07 - A hypothetical zeolite structure MCR16: topological design and template choice
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16- Modelling and Theoriticai Studies B (Tuesday) 16-P-06- Location of triethylmethylammonium ions in MFI by combining molecular modeling and X-ray diffraction R. Millini EniTecnologie S.p.A, 20097 San Donato Milanese (MI-Italy) - [email protected] A Quench Dynamics protocol (a combination of high temperature Molecular Dynamics and Energy Minimization techniques) is used for predicting the location of triethylmethylammonium (TEMA) cations in zeolite MFI.' Rietveld refinement of the high-resolution synchrotron X-ray diffraction data confirms these predictions. The TEMA cations are located at the channels intersections in two different conformations with two ethyl groups located in the linear channel.
16-P-07 - A hypothetical zeolite structure MCRI6: topological design and template choice B. Li (a), P. Sun (b), Q. Jin (a) and D. Ding (a)
a Department of Physics; Nankai University, Tianjin 300071, [email protected], China b The State Key Laboratory of Functional Polymer Materials for Adsorption and Separation, Institute of Polymer Chemistry," Nankai University, Tianjin, China The topological structure of a novel zeolite, named MCR16, with cylindrical channels spanning 16-membered rings, is constructed by means of the sigma transformation of the known zeolite mordenite. The consistent molecular mechanics force field is employed, and the minimized energy structure is obtained. The calculated heat of formation of MCR16 is comparable to that of mordenite. Six organic molecules that might be used as template in synthesizing this novel structure are discussed based on the calculations of the non-bonding interaction energies between the organic molecules and MCR16 frameworks.
16-P-08 - Computational analysis of the shape-selective isopropylation o! biphenyl over large pore zeolites J. Joffre (a), D. Mravec (b) and P. Moreau (a)
a Ecole Nationale Sup&ieure de Chimie de Montpellier, joffre@cit, enscm.fr, France. b Organic Technology, Slovak University of Technology, Bratislava, Slovak Republic. Computational analysis of molecular dimensions and diffusion energies of the various monoand di-isopropylbiphenyl isomers has been performed, using molecular mechanics and quantum mechanics methods. The 4,4'-diisopropylbiphenyl has the lowest kinetic diameter and diffusion energy, which is in agreement with the experimental results regarding the high para-selectivity observed in the isopropylation reaction of biphenyl over H-mordenites. The above calculations in the biphenyl series show that modelling analysis appears to be useful to understand the experimental results, and confirms other computational results in the field of the shape-selective alkylation of naphthalene.
16- Modelling and Theoriticai Studies B (Tuesday) 16-P-06- Location of triethylmethylammonium ions in MFI by combining molecular modeling and X-ray diffraction R. Millini EniTecnologie S.p.A, 20097 San Donato Milanese (MI-Italy) - [email protected] A Quench Dynamics protocol (a combination of high temperature Molecular Dynamics and Energy Minimization techniques) is used for predicting the location of triethylmethylammonium (TEMA) cations in zeolite MFI.' Rietveld refinement of the high-resolution synchrotron X-ray diffraction data confirms these predictions. The TEMA cations are located at the channels intersections in two different conformations with two ethyl groups located in the linear channel.
16-P-07 - A hypothetical zeolite structure MCRI6: topological design and template choice B. Li (a), P. Sun (b), Q. Jin (a) and D. Ding (a)
a Department of Physics; Nankai University, Tianjin 300071, [email protected], China b The State Key Laboratory of Functional Polymer Materials for Adsorption and Separation, Institute of Polymer Chemistry," Nankai University, Tianjin, China The topological structure of a novel zeolite, named MCR16, with cylindrical channels spanning 16-membered rings, is constructed by means of the sigma transformation of the known zeolite mordenite. The consistent molecular mechanics force field is employed, and the minimized energy structure is obtained. The calculated heat of formation of MCR16 is comparable to that of mordenite. Six organic molecules that might be used as template in synthesizing this novel structure are discussed based on the calculations of the non-bonding interaction energies between the organic molecules and MCR16 frameworks.
16-P-08 - Computational analysis of the shape-selective isopropylation o! biphenyl over large pore zeolites J. Joffre (a), D. Mravec (b) and P. Moreau (a)
a Ecole Nationale Sup&ieure de Chimie de Montpellier, joffre@cit, enscm.fr, France. b Organic Technology, Slovak University of Technology, Bratislava, Slovak Republic. Computational analysis of molecular dimensions and diffusion energies of the various monoand di-isopropylbiphenyl isomers has been performed, using molecular mechanics and quantum mechanics methods. The 4,4'-diisopropylbiphenyl has the lowest kinetic diameter and diffusion energy, which is in agreement with the experimental results regarding the high para-selectivity observed in the isopropylation reaction of biphenyl over H-mordenites. The above calculations in the biphenyl series show that modelling analysis appears to be useful to understand the experimental results, and confirms other computational results in the field of the shape-selective alkylation of naphthalene.