Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra

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• 作者：Gennaro Pescitelli and Torsten Bruhn
• 刊名：Chirality
• 出版年：2016
• 出版时间：June 2016
• 年：2016
• 卷：28
• 期：6
• 页码：466-474
• 全文大小：280K
• ISSN：1520-636X

文摘

Quantum-mechanical calculations of chiroptical properties have rapidly become the most popular method for assigning absolute configurations (AC) of organic compounds, including natural products. Black-box time-dependent Density Functional Theory (TDDFT) calculations of electronic circular dichroism (ECD) spectra are nowadays readily accessible to nonexperts. However, an uncritical attitude may easily deliver a wrong answer. We present to the Chirality Forum a discussion on what can be called good computational practice in running TDDFT ECD calculations, highlighting the most crucial points with several examples from the recent literature. Chirality 28:466–474, 2016.