Laboratory astrochemistry of the gas phase: general discussion.
Laboratory astrochemistry of the gas phase: general discussion.
复制标题
气相实验室天体化学：一般讨论。
DOI：
10.1039/d3fd90025h
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发表时间：
2023
影响因子：
3.4
通讯作者：
Balucani N
中科院分区：
文献类型：
--
作者：
Balucani N
艾米丽K.曲棍球开启了凯文M。道格拉斯：我想知道浴气（在这种情况下是氩气）与反应物之间的相互作用，或者是形成反应前络合物的反应物。有没有考虑过？我认为重新评估你的光束中的这种相互作用会以你在论文中任意假设的方式调整预反应复合物威尔斯的深度（https：//doi. org/10.1039/d3fd00046j）。使用隐式溶剂化模型也可能有所帮助。道格拉斯回答：在我们的低温气体膨胀中，浴气仅通过碰撞与反应物和预反应复合物相互作用，也就是说，它仅充当浴气。只有在比我们的气体膨胀温度低得多的温度或压力高得多的压力下，我们才能期望有任何其他的相互作用，例如溶剂化效应或浴气体-试剂复合物的形成，因为初步计算表明Ar与CH 3CHO的结合量小于2 kJ mol− 1。
Emily K. Hockey opened discussion of the paper by Kevin M. Douglas: I was wondering about the interaction the bath gas (argon in this case) is having with your reactants before or a er forming your pre-reactive complex. Has this been considered? I think reassessing this interaction in your beam would adjust the depth of the pre-reactive complex wells in the manner you arbitrarily assume in the paper (https://doi. org/10.1039/d3fd00046j). Using an implicit solvation model might also be helpful.Kevin M. Douglas answered: In our low temperature gas expansions, the bath gas only interacts with the reactants and the pre-reaction complexes via collisions, that is it is only acting as a bath gas. Only at signi cantly lower temperatures or higher pressures than those in our gas expansions would we expect there to be any other interactions, such as solvation effects or the formation of bath gas–reagent complexes, as preliminary calculations have shown that Ar is only bound to CH3CHO by less than 2 kJ mol− 1.