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研究成果 - 高橋開人 博士

化學動態學與光譜組
高橋開人 博士
理論化學反應動力學實驗室
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Odd-Even Reactivity Variation due to Dynamical Effects around the Roaming Saddle Point of the Reaction Between Cn- Chain (n =2-8) and H2
Daisuke Yoshida*, and Kaito Takahashi*
Journal of Physical Chemistry A, 123, 5300-5308.
Odd-Even Reactivity Variation due to Dynamical Effects around the Roaming Saddle Point of the Reaction Between Cn- Chain (n =2-8) and H2
Unsaturated carbon cluster chains often have chemical properties depending on the cluster size. While carbon cluster cation chains show odd−even variation in the reactivity with hydrogen, the
chemistry of the carbon anion chain has been poorly understood even for the bimolecular reaction with hydrogen. We present a systematic theoretical study based on transition state calculations and molecular dynamics trajectory simulations for the reaction of Cn (n = 2−8) + H2. We show that carbon cluster chain anion also has an odd−even variation in reactivity where the even ones are more reactive. In addition, dynamics trajectory shows that while odd n only resulted in the CnH2 product with direct H insertion similar to the static reaction pathway, even n had a more complex product branching producing not only CnH2 but also CnH + H and HCnH with the roaming of an H atom. The flexibility of the carbon’s valence electrons plays an important role to form different isomers of the double H adducts HCnH− and CnH− from the roaming condition.
 
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