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841.
Vincent Parent Jean-Luc Brdas Philippe Dubois Nathalie Ropson Robert Jrme 《Macromolecular theory and simulations》1996,5(3):525-546
We present a theoretical study on aluminium triisopropoxide (Al(OiPr)3) using both empirical (Molecular Mechanics, MM, with Dreiding II force field) and quantum-chemical (Austin Model 1, AM1, semiempirical Hartree-Fock) techniques. We determine the most stable geometries for both the tetramer and trimer of aluminium triisopropoxide as well as the thermodynamic characteristics of the equilibrium existing between these two aggregated structures. The theoretical results are compared to experimental data from X-ray diffraction and 27A1 NMR measurements. For the tetramer, it appears that the optimal equilibrium geometries are in good agreement with the experimental X-ray diffraction geometry; another geometry is also obtained with both theoretical approaches, which is slightly less stable but of higher symmetry. On the basis of the most stable configurations for the tetramer and trimer aggregates, the variation of free enthalpy (ΔG) between the two aggregated structures has been estimated. The evolution of the theoretical ΔG values indicates a displacement of equilibrium towards the trimer species with temperature, in good agreement with experimental 1H and 27A1 NMR data. Moreover, the AM1 heats of formation show a gain of 33.9 kcal/mol due to the aggregation of four A1(OiPr)3 instead of three, and thus a better stability of the tetramer. The molecular geometries being well described by the theoretical methods used in this study, we also present a model for the ring-opening polymerization complexes of ε-caprolactone and lactides. 相似文献
842.
: In an attempt to obtain a semiconducting poly(paraphenylene) PPP we have looked at the effect of ion implantion on this conjugated polymer (Ref. 1). The properties of the material may be varied according to the implantation parameters (Ref. 2) and the electrical conductivity after ion implantation of PPP remains almost constant for a long period of time. 相似文献
843.
Xavier Crispin Christophe Bureau Victor Geskin Roberto Lazzaroni Jean-Luc Bredas 《ChemInform》1999,30(13):no-no
ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option. 相似文献