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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A theoretical study of P-31 NMR chemical shielding models for concentrated phosphoric acid solution
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A theoretical study of P-31 NMR chemical shielding models for concentrated phosphoric acid solution

机译：浓磷酸溶液P-31 NMR化学屏蔽模型的理论研究

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摘要

Calculations on the hydrates, dimer, and trimer of phosphoric acid were: carried out in an effort to obtain a viable model of the phosphorus NMR chemical shielding in 85% phosphoric acid solution. The theoretical approaches used the gauge-including-atomic-orbital (GIAO) 6-311+G(nd,p) basis set at both scaled density functional theory (sB3LYP) and estimated infinite order Moller-Plesset (EMPI) approaches and with the aug-cc-pvtz basis in the sB3LYP approach. Shieldings and hydrogen bonding stabilization energies are similar in the three approaches and indicate that the faster sB3LYP/6-311+G(nd;,p) approach can be used with larger systems. The changes in shielding compared to the isolated species are small and suggest that the undissociated acid dihydrate could serve as a model entity for modeling the phosphorus shielding in concentrated phosphoric acid solution.
机译：对磷酸的水合物，二聚体和三聚体的计算是：为了获得在85％的磷酸溶液中磷NMR化学屏蔽的可行模型而进行的。该理论方法使用了标度包括原子轨道（GIAO）6-311 + G（nd，p）基础集，既采用了比例密度泛函理论（sB3LYP），又采用了估计的无序Moller-Plesset（EMPI）方法。 sB3LYP方法中的aug-cc-pvtz基础。三种方法的屏蔽作用和氢键稳定能相似，表明更快的sB3LYP / 6-311 + G（nd;，p）方法可用于较大的系统。与分离的物种相比，屏蔽的变化很小，这表明未离解的二水合酸可以作为模型实体，为浓磷酸溶液中的磷屏蔽建模。

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