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Theoretical Study on the Reaction Mechanism of Synthesizing Trisazafulleroids [C60(NCH33] with Methyl Azide and C60(NCH32

Author: WangJia
Tutor: CaoWeiLiang
School: Beijing University of Chemical Technology
Course: Physical and chemical
Keywords: Methyl azide and physical C60 Triaza derivatives Reaction Mechanism Transition state
CLC: O641.1
Type: Master's thesis
Year: 2008
Downloads: 48
Quote: 0
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In this paper, quantum chemistry calculation method of CH 3 N 3 60 C (NCH 3 ) 2 to generate the triaza fullerene derivatives reaction mechanism and product structure, nature of the theoretical research. First, using the AM1 semi-empirical algorithm under conditions that did not add any symmetry constraints, optimization of the CH 3 N 3 and laboratory preparation of C 60 (the NCH 3 ) 2 most stable isomer of (a) geometry. Density range letter the B3LYP/6-31G ** single point energy correction, and discuss its structure and energy. Secondly, according to the reactant charge distribution (B3LYP/6-31 G ** / / AM1) the characteristics, determine the nucleophilic addition reaction of the two possible offensive position, respectively, of its reaction mechanism. The calculation results show that the mechanism is very similar to the two reaction pathways, have already been completed in two stages: the first stage is the CH 3 N 3 and C 60 3 ), 2 1,3 - dipolar cycloaddition reaction. The reaction after a transition state TS1 IM1 intermediates containing five-membered ring structure. At this stage, the two reactions are endothermic reactions, the activation potential energy barrier of 113.9 kJ / mol and 94.5 kJ / mol; second stage, through the two-step reaction the molecule N 2 of off, the first step is the NN bond rupture, the get the intermediate IM2 endothermic reaction, its barrier to 185.8 kJ / mol and 144.4 kJ / mol respectively. The second step is the intermediate the IM2 off an N- 2 molecules generate the final three-aza-the fullerene product of C 60 (NCH 3 ) < sub> 3 of the exothermic reaction, the stripped process the its N 2 and the product of the generation process is synergistic. Two reaction activation potential energy barrier close to, were 205.5 kJ / mol and 189.9 kJ / mol. In addition, through the energy calculations (B3LYP/6-31 G ** / / AM1) show that the rate-controlling step in the N 2 off process. Compare two reaction rate-controlling step of the activation energy, interaction energy, and the apparent activation energy can be speculated that the reaction is more conducive to generate more unstable products Pr (reaction (2)). Close to the same time, the two reaction rate-controlling step activation energy and the reaction (1) speed control step high heat release, the stability of the product, the product of Pr (reaction (1)), in theory, can be generated. And, due to the rate-controlling step activation energy and the apparent activation energy of the two reactions are higher than the single-addition reaction, we speculate that the C 60 CH 3 N reaction will generate a single addition product, the bis-addition product and a mixture of the two triaza derivative. Wherein a single addition product is the major product.

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