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首页> 外文期刊>RSC Advances >Reaction mechanism of hydrogen-tritium exchange reactions between several organic and HTO molecules: a role of the second HTO
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Reaction mechanism of hydrogen-tritium exchange reactions between several organic and HTO molecules: a role of the second HTO

机译：若干有机和HTO分子之间的氢氚交换反应的反应机制：第二次HTO的作用

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摘要

The mechanism of hydrogen-tritium (H-T) exchange reactions between several small organic and HTO molecules have been investigated using M06-2X/6-311++G(d, p) method. The second HTO molecule is taken into account for both direct and addition-elimination H-T exchange reactions. The reactivity of small organic molecules for H-T exchange reactions is in the order of CH3COOH CH3CH2OH CH3CHO approximate to CH3COCH3 approximate to C2H4 and C3H6 CH4, C2H6, and C3H8. In particular, the energies of activation in addition-elimination H-T exchange reactions of alkene with two HTO molecules become lower than those of direct H-T exchange ones. Our study reveals that (i) the reactivity of alkene with HTO molecules is comparable to that of aldehyde and ketone when the effect of the second HTO molecule is taken into account and (ii) the H-T exchange reactions between alkene and HTO molecules prefer addition-elimination H-T exchange mechanism, whereas other organic molecules favor a direct one.
机译：使用M06-2X / 6-311 ++ G（D，P）方法研究了几种小有机和HTO分子之间的氢氚（H-T）交换反应的机制。将第二次HTO分子考虑到直接和添加消除H-T交换反应。对H-T助剂的小有机分子的反应性为CH3COOH＆GT的顺序。 CH3CH2OH＆GT; CH3COcho近似到CH3COCH3近似C2H4和C3H6＆GT; CH4，C2H6和C3H8。特别地，烯烃的添加的活化的活化能量与两种HTO分子的烯烃的换热反应变得低于直接H-T交换机。我们的研究表明，（i）当考虑第二次HTO分子的效果和（ii）烯烃和HTO分子之间的HT交换反应时，烯烃分子的反应性与醛分子的反应性与醛和酮的反应相当。消除HT交换机制，而其他有机分子有利于直接的。

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  • 来源
    《RSC Advances》 |2018年第7期|共11页
  • 作者

    Udagawa Taro; Tachikawa Masanori;

  • 作者单位

    Gifu Univ Fac Engn Dept Chem &

    Biomol Sci Yanagido 1-1 Gifu 5011193 Japan;

    Yokohama City Univ Grad Sch Sci Quantum Chem Div Kanazawa Ku Seto 22-2 Yokohama Kanagawa 2360027 Japan;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
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