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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Proton Transfer in a Bare Superacid-Amine Complex: A Microwave and Computational Study of Trimethylammonium Triflate
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Proton Transfer in a Bare Superacid-Amine Complex: A Microwave and Computational Study of Trimethylammonium Triflate

机译：质子转移在裸酰胺 - 胺复合物中：微波和三甲基铵三氟甲酸铵的计算研究

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摘要

The complex formed from trimethylamine ((CH3)(3)N) and trifluoromethanesulfonic acid (triflic acid, CF3SO3H) has been observed by Fourier transform microwave spectroscopy in a supersonic jet. Spectroscopic data, most notably N-14 nuclear quadrupole coupling constants, are combined with computational results at several levels of theory to unambiguously demonstrate complete or near-complete proton transfer from the triflic acid to the trimethylamine upon complexation. Thus, the system is best regarded as a trimethylammonium triflate ion pair in the gas phase. The formation of an isolated ion pair in a 1:1 complex of a Bronsted acid and base is unusual and likely arises due to the strong acidity of triflic acid. Simple energetic arguments based on proton affinities and the Coulomb interaction energy can be used to rationalize this result.
机译：在超音速射流中用傅里叶变换微波光谱法观察了三甲胺（（CH3）（3）N）和三氟甲烷磺酸（三氟甲酸，CF3SO3H）形成的络合物。光谱数据，尤其是N-14核四极耦合常数，与多个理论层次的计算结果相结合，以明确地证明络合后三氟酸到三甲胺的质子完全或接近完全转移。因此，最好将该体系视为气相中的三甲基三氟铵离子对。在Bronsted酸和碱的1:1络合物中形成孤立的离子对是不寻常的，可能是由于三氟磺酸的强酸性而产生的。基于质子亲和力和库仑相互作用能的简单能量论证可以用来使这个结果合理化。

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