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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of Alkali Metal Pyrrolides in Comparison with nH-Pyrrole
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Theoretical Study of Alkali Metal Pyrrolides in Comparison with nH-Pyrrole

机译：碱金属吡咯与nH-吡咯的理论研究

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摘要

The purpose of the present work is to demonstrate the remarkable difference between Li-pyrrolide, on one hand, and Na and K ones, on the other, viz. if the former exists as two conformers, δ and π with a significant preference to the π, at least in the gas phase, Na-and K-pyrrolides only establish the stable π structure. A key factor of its higher stabilization is the formation of the M~(+δ)-N~(-δ) ionic pair (M = Li, Na, and K) where the alkali metal atom behaves as a cation interacting with the pyrrole ring via a typical π-cation interaction. The formation of alkali metal pyrrolides is related to the reactions of the N-H bond-breaking H abstraction and a further hydrogen "walk" along the pyrrole ring resulting in nH-pyrrole. Both reactions are thoroughly studied, and four novel pathways for the pyrolysis of pyrrole starting, by means of the 1,2 H migration, from pyrrolenine (2H-pyrrole) and exiting along the HCN-propyne channel, are proposed.
机译：本工作的目的是证明一方面锂吡咯烷与另一方面钠和钾之间的显着差异。如果前者以两个构象存在，δ和π明显优先于π，至少在气相中，Na和K吡咯仅建立稳定的π结构。其较高稳定性的关键因素是形成M〜（+δ）-N〜（-δ）离子对（M = Li，Na和K），其中碱金属原子充当与吡咯相互作用的阳离子通过典型的π阳离子相互作用形成环。碱金属吡咯化物的形成与打破N-H键的H脱氢反应和进一步的氢沿吡咯环“行进”产生nH-吡咯的反应有关。对这两个反应都进行了详尽的研究，并提出了四个新的吡咯热解途径，这些途径是通过1,2 H迁移从吡咯烯（2H-吡咯）开始并沿HCN-丙炔通道逸出的。

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