Anionic Dimers of Fluorinated Alcohols,ACS Environmental Au

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Anionic Dimers of Fluorinated Alcohols
ACS Environmental Au ( IF 6.7 ) Pub Date : 2022-05-24 , DOI: 10.1021/jasms.2c00070
Konrad Koszinowski ₁ , Rene Rahrt ₁

Affiliation

Negative-ion mode electrospray ionization of solutions of ethanol (R^F0OH), 2-fluoroethanol (R^F1OH), 2,2-difluoroethanol (R^F2OH), and/or 2,2,2-trifluoroethanol (R^F3OH) produces anionic dimers of the types (R^FnO)₂H^– and (R^FnO)(R^Fn+1O)H^–. The exchange reactions of these anionic dimers with the neutral alcohols are examined in a quadrupole-ion trap to extract kinetic data, from which the reaction Gibbs energies are obtained. In all cases, the formation of anionic dimers containing the more highly fluorinated alcohols is favored. Quantum chemical calculations confirm this trend and, besides affording structural data, also determine the dissociation energies of the anionic dimers. These dissociation energies are much higher than those of the corresponding neutral dimers and increase further for the more highly fluorinated alcohols due to the stronger hydrogen-bond donor ability of the latter. The present results on the interaction of individual alkoxide anions and neutral alcohol molecules contribute to a better understanding of the association of the fluorinated alcohols in solution.

中文翻译：

含氟醇的阴离子二聚体

^{乙醇 (R F0} OH)、2-氟乙醇 (R ^F1 OH)、2,2-二氟乙醇 (R ^F2 OH) 和/或 2,2,2-三氟乙醇 (R ^F3 OH )溶液的负离子模式电喷雾电离) 产生 (R ^{F n} O) ₂ H ^–和 (R ^{F n} O)(R ^{F n +1} O)H ^–类型的阴离子二聚体. 在四极离子阱中检查这些阴离子二聚体与中性醇的交换反应以提取动力学数据，从中获得反应吉布斯能量。在所有情况下，有利于形成含有更多氟化醇的阴离子二聚体。量子化学计算证实了这一趋势，并且除了提供结构数据外，还确定了阴离子二聚体的解离能。这些解离能远高于相应的中性二聚体的解离能，并且由于后者具有更强的氢键供体能力，因此对于更高度氟化的醇进一步增加。

更新日期：2022-05-24

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