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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hidden Isomer of Trifluoroacetylacetone Revealed by Matrix Isolation Infrared and Raman Spectroscopy
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Hidden Isomer of Trifluoroacetylacetone Revealed by Matrix Isolation Infrared and Raman Spectroscopy

机译：由基质隔离红外线和拉曼光谱显示的三氟乙酰丙酮的隐藏异构体

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摘要

Enol forms of trifluoroacetylacetone (TFacac) isolated in molecular and rare gas matrices were studied using infrared (IR) and Raman spectroscopy. Additionally, calculations using DFT B3LYP and M06-2X as well as MP2 methods were performed in order to investigate the possibility of coexistence of more than one stable enol form isomer of TFacac. Calculations predict that both stable enol isomers of TFacac, 1,1,1-trifluoro-4-hydroxy-3-penten-2-one (1) and 5,5,5-trifluoro-4-hydroxy-3-penten-2-one (2), could coexist, especially in matrices where the room temperature population is frozen, 1 being the most stable one. Raman and IR spectra of TFacac isolated in nitrogen (N-2) and carbon monoxide (CO) matrices exhibit clear absorption bands, which cannot be attributed to this single isomer. Their relative band positions and intensity profiles match well with the theoretical calculations of 2. This allows us to confirm that in N-2 and CO matrices both isomers exist in similar amounts. Careful examination of the spectra of TFacac in argon, xenon, neon, normal, and para-hydrogen (Ar, Xe, Ne, nH(2), and pH(2) respectively) matrices revealed that both isomers coexist in all the explored matrices, whereas 2 was not considered in the previous spectroscopic works. The amount of the second isomer (2) in the as-deposited samples depends on the host. The analysis of TFacac spectra in the different hosts and under various experimental conditions allows the vibrational characterization of both chelated isomers. The comparison with theoretical predictions is also investigated.
机译：利用红外光谱（IR）和拉曼光谱研究了在分子和稀有气体基质中分离的三氟乙酰丙酮（TFacac）的烯醇形式。此外，使用DFT B3LYP和M06-2X以及MP2方法进行计算，以研究TFacac的多个稳定烯醇型异构体共存的可能性。计算预测，TFacac的两种稳定烯醇异构体1,1,1-三氟-4-羟基-3-戊烯-2-酮（1）和5,5,5-三氟-4-羟基-3-戊烯-2-酮（2）可以共存，尤其是在室温群体冻结的基质中，1是最稳定的。在氮（N-2）和一氧化碳（CO）基质中分离的TFacac的拉曼光谱和红外光谱显示出清晰的吸收带，这不能归因于该单一异构体。它们的相对能带位置和强度分布与2。这使我们能够确认，在N-2和CO基质中，两种异构体的存在量相似。仔细检查TFacac在氩、氙、氖、正氢和对位氢（分别为Ar、Xe、Ne、nH（2）和pH（2））基质中的光谱，发现这两种异构体在所有探索的基质中共存，而之前的光谱研究中未考虑到2。沉积样品中第二异构体（2）的数量取决于主体。通过分析不同主体和不同实验条件下的TFacac光谱，可以对两种螯合异构体进行振动表征。并与理论预测进行了比较。

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