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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dimethoxymethane-hydrogen chloride interaction: Gas phase versus low-temperature behavior studied using matrix isolation infrared and density functional theory methods
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Dimethoxymethane-hydrogen chloride interaction: Gas phase versus low-temperature behavior studied using matrix isolation infrared and density functional theory methods

机译：二甲氧基甲烷-氯化氢相互作用：使用基质隔离红外和密度泛函理论方法研究气相与低温行为

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摘要

Premixing of dimethoxy methane (DMM) and hydrogen chloride (HCl) with Ar/N_2in the gas phase resulted in a nucleophilic substitution reaction and yielded products, cis-chloromethyl methyl ether (cis-CMME) and methanol. On the contrary, when DMM and HCl were separately codeposited in a low-temperature Ar matrix produced hydrogen-bonded alkoxy adduct, probably the intermediate in the gas phase nucleophilic substitution reaction. The formation of the alkoxy adduct was evidenced by the shifts in the vibrational frequencies of the DMM and HCl submolecules. The structure and energy of the alkoxy adduct were computed at the B3LYP/6-311++G* level of theory. The computations indicated only one minimum for the DMM-HCl adduct. The nucleophilic substitution reaction between DMM and HCl is prevented in the low-temperature matrix probably due to the cage effect in the matrix.
机译：在气相中将二甲氧基甲烷（DMM）和氯化氢（HCl）与Ar / N_2预混合，导致亲核取代反应，并生成顺式-氯甲基甲基醚（cis-CMME）和甲醇。相反，当将DMM和HCl分别共沉积在低温Ar基体中时，会生成氢键结合的烷氧基加合物，这可能是气相亲核取代反应中的中间体。 DMM和HCl亚分子振动频率的变化证明了烷氧基加合物的形成。在理论上的B3LYP / 6-311 ++ G *水平上计算烷氧基加合物的结构和能量。计算表明，DMM-HCl加合物的最小值仅为一个。在低温基质中，DMM和HCl之间的亲核取代反应可能被阻止，这可能是由于基质中的笼子效应所致。

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