Epimeric catechin and epicatechin peracetates offer the possibility to explore the number of conformers needed for the absolute configuration determination without affecting the reliability of the assignment. Comparisons between experimental and DFT B3PW91/DGDZVP calculated curves showed that, in molecules.where the conformational flexibility generates a large number of conformers, it is possible to significantly reduce the number of conformers needed to generate VCD results that provide secure absolute configuration assignment.

中文翻译：

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VCD绝对确定儿茶素和表儿茶素过乙酸盐绝对构型的考虑构象异构体数目的优化。

表位儿茶素和表儿茶素过乙酸盐为探索绝对构型确定所需的构象体数目提供了可能性，而又不影响分配的可靠性。实验和DFT B3PW91 / DGDZVP计算曲线之间的比较表明，在分子中，构象柔韧性生成大量构象异构体的分子，可以显着减少生成VCD结果所需的构象异构体数量，以提供安全的绝对构象分配。