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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Topological Analysis of Fluorinated Dimethyl Ethers andTheir protonated Forms
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Topological Analysis of Fluorinated Dimethyl Ethers andTheir protonated Forms

机译：氟化二甲醚及其质子化形式的拓扑分析

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摘要

Changes induced by stepwise substitution of hydrogen for fluorine in neutral and protonated dimethyl ethers are analyzed in the light of the Atoms in Molecules (AIM) theory. AIM atomic and bond properties were computed by using B3LYP/6-31±+G(d,p)//B3LYP/6-31G(d.p wave functions. The effects brought about by fluorine substitution on the atomic and bond properties of the C—O—C chain were analyzed. Fluorine substitution was found to strengthen the C—H bonds. The computed proton affinities were related to the charge and energy of the proton. Reorientation of the CF~H3-..~~ groups upon protonation was explained in terms of the balance between anomeric and steric interactions. This interpretation and lacking of F—H bond paths allow the rejection of the previously proposed hydrogen bonding O—H~ F linkages in these systems. The fluorine substitution destabilizes C atoms in neutral and protonated forms, whereas the 0 is stabilized in the neutral molecule and destabilized in the cation.
机译：根据分子中的原子（AIM）理论分析了氢在中性和质子化的二甲醚中逐步取代氢所引起的变化。用B3LYP / 6-31±+ G（d，p）// B3LYP / 6-31G（dp波函数）计算AIM的原子和键性质。氟取代对C原子和键性质的影响分析了-OCC链，发现氟取代增强了CH键，计算出的质子亲和力与质子的电荷和能量有关，CF〜H3-.. ~~基团在质子化时的重新取向是这种解释和缺乏F-H键路径的解释使得这些系统中先前提出的氢键O-H〜F键不被接受，氟取代使中性和中性原子上的C原子不稳定。质子化形式，而0在中性分子中稳定而在阳离子中不稳定。

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