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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：几种有机分子与HTO分子之间氢hydrogen交换反应的反应机理：第二HTO的作用

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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 ≈ CH3COCH3 ≈ 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：已使用M06-2X / 6-311 ++ G（d，p）方法研究了几个小的有机分子与HTO分子之间氢（（H-T）交换反应的机理。直接和加除H-T交换反应都考虑到第二个HTO分子。有机小分子对HT交换反应的反应性依次为CH 3 COOH> CH 3 CH 2 OH> CH 3 CHO≈CH 3 COCH 3 ≈C 2 H 4 和C 3 H 6 4 ，C 2 H 6 和C 3 H 8 。特别是，烯烃与两个HTO分子的加成-消除H-T交换反应的活化能比直接H-T交换分子的活化能低。我们的研究表明，（i）当考虑到第二个HTO分子的作用时，烯烃与HTO分子的反应性与醛和酮相当，并且（ii）烯烃与HTO分子之间的HT交换反应更喜欢添加–消除HT交换机制，而其他有机分子则支持直接分子交换。

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