Stephens Philip J, Pan Jian-Jung, Devlin Frank J, Urbanová Marie, Julínek Ondrej, Hájícek Josef
Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA.
Chirality. 2008 Mar;20(3-4):454-70. doi: 10.1002/chir.20466.
The development of density functional theory (DFT) methods for the calculation of vibrational circular dichroism (VCD), electronic circular dichroism (ECD), and transparent spectral region optical rotation (OR) has revolutionized the determination of the absolute configurations (ACs) of chiral molecules using these chiroptical properties. We report the concerted application of DFT calculations of VCD, ECD, and OR to the determination of the ACs of the isoschizozygane alkaloid natural products, isoschizogaline, and isochizogamine, whose ACs have not previously been determined. The ACs of naturally occurring (-)-isoschizogaline and (-)-isoschizogamine, are both determined definitively to be 2R, 7R, 20S, 21S.
用于计算振动圆二色性（VCD）、电子圆二色性（ECD）和透明光谱区域旋光性（OR）的密度泛函理论（DFT）方法的发展，彻底改变了利用这些手性光学性质来确定手性分子绝对构型（AC）的方式。我们报告了将VCD、ECD和OR的DFT计算协同应用于异裂合酶生物碱天然产物异裂合酶碱和异裂合酶胺的AC测定，其AC此前尚未确定。天然存在的（-）-异裂合酶碱和（-）-异裂合酶胺的AC最终都确定为2R、7R、20S、21S。
