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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Assessment of the Accuracy of Theoretical Methods for Calculating ~(27)Al Nuclear Magnetic Resonance Shielding Tensors of Aquated Aluminum Species
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Assessment of the Accuracy of Theoretical Methods for Calculating ~(27)Al Nuclear Magnetic Resonance Shielding Tensors of Aquated Aluminum Species

机译：评估水合铝物种〜（27）Al核磁共振屏蔽张量的理论方法的准确性评估

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摘要

Assessment of the accuracy of methods including 29 DFT methods and 2 ab initio wave function theory (WFT) methods for predicting 27Al nuclear magnetic resonance shielding tensors of aquated Al(III) species was carried out. Among all of the tested methods, HF and MP2 methods give the best performance for the calculations of chemical shifts. Among all of the DFT methods with GIAO calculations, O3LYP and MPWKCIS1K are the most accurate models for calculations of chemical shifts, followed in order by BHandHLYP, B98, B97-1, mPW1PW91, PBE1PBE, and MPW1KCIS. Among all of the DFT methods with CSGT calculations, VSXC is the best method for the prediction of chemical shifts, followed in order by TPSSh, B97-2, O3LYP, TPSS, TPSS1KCIS, MPWKCIS1K, BHandHLYP, B97-1, and B98. The popular B3LYP method overestimates largely the chemical shifts with both GIAO and CSGT methods. The calculated results indicate that the predictions of 27Al chemical shifts on the base of the model that includes both explicit solvent effect and bulk solvent effect are most accurate for aquated Al(III) species.
机译：评估了包括29种DFT方法和2种从头算波函数理论（WFT）方法预测水合Al（III）物种的27Al核磁共振屏蔽张量的方法的准确性。在所有测试方法中，HF和MP2方法在计算化学位移方面表现出最佳性能。在所有使用GIAO计算的DFT方法中，O3LYP和MPWKCIS1K是计算化学位移最准确的模型，其次是BHandHLYP，B98，B97-1，mPW1PW91，PBE1PBE和MPW1KCIS。在所有使用CSGT计算的DFT方法中，VSXC是预测化学位移的最佳方法，其次是TPSSh，B97-2，O3LYP，TPSS，TPSS1KCIS，MPWKCIS1K，BHandHLYP，B97-1和B98。流行的B3LYP方法在GIAO和CSGT方法中都高估了化学位移。计算结果表明，基于模型的27Al化学位移的预测同时包括显式溶剂效应和本体溶剂效应，对于水合Al（III）物种最为准确。

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