Time-dependent density functional theory assessment of UV absorption of benzoic acid derivatives

Guo H.-B.; He F.; Gu B.; Liang L.; Smith J.C.

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Time-dependent density functional theory assessment of UV absorption of benzoic acid derivatives

机译：苯甲酸衍生物紫外吸收的时变密度泛函理论评估

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Benzoic acid (BA) derivatives of environmental relevance exhibit various photophysical and photochemical characteristics. Here, time-dependent density functional theory (TDDFT) is used to calculate photoexcitations of eight selected BAs and the results are compared with UV spectra determined experimentally. High-level gas-phase EOM-CCSD calculations and experimental aqueous-phase spectra were used as the references for the gas-phase and aqueous-phase TDDFT results, respectively. A cluster-continuum model was used in the aqueous-phase calculations. Among the 15 exchange-correlation (XC) functionals assessed, five functionals, including the meta-GGA hybrid M06-2X, double hybrid B2PLYPD, and range-separated functionals CAM-B3LYP, ωB97XD, and LC-ωPBE, were found to be in excellent agreement with the EOM-CCSD gas-phase calculations. These functionals furnished excitation energies consistent with the pH dependence of the experimental spectra with a standard deviation (STDEV) of ～0.20 eV. A molecular orbital analysis revealed a πσ* feature of the low-lying transitions of the BAs. The CAM-B3LYP functional showed the best overall performance and therefore shows promise for TDDFT calculations of processes involving photoexcitations of benzoic acid derivatives.

机译：与环境有关的苯甲酸（BA）衍生物具有多种光物理和光化学特征。在这里，基于时间的密度泛函理论（TDDFT）用于计算八个选定BA的光激发，并将结果与实验确定的UV光谱进行比较。高级气相EOM-CCSD计算和实验水相光谱分别用作气相和水相TDDFT结果的参考。在水相计算中使用簇连续谱模型。在评估的15种交换相关（XC）功能中，发现有5种功能，包括meta-GGA混合M06-2X，双混合B2PLYPD和范围分隔的功能CAM-B3LYP，ωB97XD和LC-ωPBE。与EOM-CCSD气相计算非常吻合。这些功能提供了与实验光谱的pH依赖性一致的激发能，标准偏差（STDEV）为〜0.20 eV。分子轨道分析表明，BAs的低位跃迁具有πσ*特征。 CAM-B3LYP官能团显示出最佳的整体性能，因此对涉及苯甲酸衍生物光激发的过程的TDDFT计算显示出希望。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2012年第48期|共10页
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Guo H.-B.; He F.; Gu B.; Liang L.; Smith J.C.;
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Time-dependent density functional theory assessment of UV absorption of benzoic acid derivatives

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