Time Dependent Density Functional Response Theory Calculation of Optical Rotation as a Method for the Assignment of Absolute Configuration of Camphor-Derived Furyl Hydroperoxide and Alcohol

Alessandra Lattanzi; Rosario G.Viglione; Arrigo Scettri

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Time Dependent Density Functional Response Theory Calculation of Optical Rotation as a Method for the Assignment of Absolute Configuration of Camphor-Derived Furyl Hydroperoxide and Alcohol

机译：旋光的时变密度泛函理论计算，作为分配樟脑衍生的过氧化氢呋喃醇和醇的绝对构型的方法

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The absolute configuration of(beta)-(+)-camphor-derived furyl hydroperoxide and alcohol,which exhibit a number of stable conformations,has been successfully accomplished on the basis of time dependent density functional response theory(TDDFT)calculations of optical rotation.Assuming standard approximations,it has been found that the results are improved by using populations for the conformers derived from free energy differences instead of the commonly used PES minimum differences.This represents the first computational study devoted to the direct determination of absolute configuration of an optically pure hydroperoxide,without any need of its further chemical derivatization.

机译：β-（+）-樟脑来源的呋喃基氢过氧化物和醇的绝对构型具有许多稳定的构象，已根据旋光性的时间依赖性密度泛函理论（TDDFT）计算成功完成。假设使用标准近似值，发现使用自由能差而不是常用的PES最小差派生的构象异构体改善了结果。这是首次致力于直接确定光学器件绝对构型的计算研究。纯氢过氧化物，无需进一步化学衍生化。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第48期|共5页
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Alessandra Lattanzi; Rosario G.Viglione; Arrigo Scettri;
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1. Time Dependent Density Functional Response Theory Calculation of Optical Rotation as a Method for the Assignment of Absolute Configuration of Camphor-Derived Furyl Hydroperoxide and Alcohol [J] . Alessandra Lattanzi, Rosario G.Viglione, Arrigo Scettri The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第48期

机译：旋光的时变密度泛函理论计算，作为分配樟脑衍生的过氧化氢呋喃醇和醇的绝对构型的方法
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Time Dependent Density Functional Response Theory Calculation of Optical Rotation as a Method for the Assignment of Absolute Configuration of Camphor-Derived Furyl Hydroperoxide and Alcohol

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