Circular dichroism calculation for natural products
作者： Alfarius Eko Nugroho , Hiroshi Morita , None
DOI: 10.1007/S11418-013-0768-X
关键词: Time-dependent density functional theory 、 Computational chemistry 、 Chromophore 、 Pharmacology toxicology 、 Density functional theory 、 Absolute configuration 、 Analytical chemistry 、 Chemistry 、 Circular dichroism 、 Molecular conformation 、 Organic chemistry 、 Complementary and alternative medicine 、 Molecular medicine 、 Drug discovery 、 Pharmaceutical Science 、 General Medicine
摘要: Determination of the absolute configuration (AC) is often a challenging aspect in structure elucidation natural products. When chiral compounds possess appropriate chromophore(s), electronic circular dichroism (ECD) may provide powerful approach to determination their configuration. Recently, ECD calculations by time-dependent density functional theory (TDDFT) have come be used more commonly. In present review, we give several examples recent studies using TDDFT-calculated spectra for AC
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