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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Optical Rotation Calculations for a Set of Pyrrole Compounds
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Optical Rotation Calculations for a Set of Pyrrole Compounds

机译：一组吡咯化合物的旋光度计算

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Optical rotation of 14 molecules containing the pyrrole group is calculated by employing both time-dependent density functional theory (TDDFT) with the CAM-B3LYP functional and the second-order approximate coupled cluster singles and doubles (CC2) method. All optical rotations have been provided using the aug-cc-pVDZ basis set at lambda = 589 nm. The two methods predict similar results for both sign and magnitude for the optical rotation of all molecules. The obtained signs are consistent with experiments as well, although several conformers for four molecules needed to be studied to reproduce the experimental sign. We have also calculated excitation energies and rotatory strengths for the six lowest lying electronic transitions for several conformers of the two smallest molecules and found that each rotatory strength has various contributions for each conformer which can cause different optical rotations for different conformers of a molecule. Our results illustrate that both methods are able to reproduce the experimental optical rotations, and that the CAM-B3LYP functional, the least computationally expensive method used here, is an applicable and Tellable method to predict the optical rotation for these molecules in line with previous studies.
机译：通过使用具有CAM-B3LYP泛函的时变密度泛函理论（TDDFT）和二阶近似耦合簇单双态（CC2）方法，计算包含吡咯基团的14个分子的旋光性。所有的旋光度都是使用aug-cc-pVDZ基础设置为λ= 589 nm。两种方法预测所有分子的旋光性的符号和幅度都相似。所获得的迹象也与实验一致，尽管需要研究四个分子的几个构象物以重现实验迹象。我们还计算了两个最小分子的几个构象体的最低的六个最低电子跃迁的激发能和旋转强度，发现每个构象体的每种旋转强度都有不同的贡献，这可能导致分子的不同构象体发生不同的旋光。我们的结果表明，两种方法均能够再现实验的旋光度，并且与以前的研究一致，此处使用的CAM-B3LYP功能性，计算最低廉的方法是预测这些分子旋光度的适用方法。 。

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