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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Unraveling the Conformational Landscape of Triallyl Phosphate: Matrix Isolation Infrared Spectroscopy and Density Functional Theory Computations
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Unraveling the Conformational Landscape of Triallyl Phosphate: Matrix Isolation Infrared Spectroscopy and Density Functional Theory Computations

机译：揭示三烯丙基磷酸盐的构象态势：基质隔离红外光谱和密度泛函理论计算

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摘要

The conformations of triallyl phosphate (TAP) were studied using matrix isolation infrared: spectroscopy and density functional theory (DFT) calculations. TAP was trapped in N-2,N- Ar, and Xe matrixes at 12 K using an effusive source and the resultant infrared spectra recorded. The computational analysis on conformers of TAP is a challenging problem due to the presence of the large number of conformations. To simplify this problem, conformational analysis was performed on prototypical molecules such as dimethyl allyl phosphate (DMAP) and diallyl methyl phosphate (DAMP), to systematically arrive at the conformations of TAP. The above methodology discerned 131 conformations for TAP, which were found to contribute to the room temperature population. The computations were performed using B3LYP/6-311++G(d,p) level of theory. Vibrational wavenumber calculations were performed for the various conformers to assign the experimental infrared features of TAP, trapped in solid N-2, Ar, and Xe matrixes.
机译：磷酸三烯丙酯（TAP）的构型使用基质隔离红外光谱和密度泛函理论（DFT）计算进行了研究。使用流出物将TAP捕获在12 K下的N-2，N- Ar和Xe矩阵中，并记录所得的红外光谱。由于存在大量构象，因此TAP构象的计算分析是一个具有挑战性的问题。为了简化此问题，对原型分子（例如磷酸二甲基烯丙酯（DMAP）和磷酸二烯丙基甲基酯（DAMP））进行了构象分析，以系统地得出TAP的构象。上面的方法识别了TAP的131个构象，发现它们有助于室温。使用B3LYP / 6-311 ++ G（d，p）的理论水平进行计算。对各种构象异构体进行了振动波数计算，以分配在固体N-2，Ar和Xe矩阵中捕获的TAP的实验红外特征。

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