Absolute Configuration through the DFT Simulation of the Optical Rotation. Importance of the Correct Selection of the Input Geometry: A Caveat

被引：23

作者：

Mazzeo, Giuseppe ^{[2
]}

Giorgio, Egidio ^{[2
]}

Zanasi, Riccardo ^{[1
]}

Berova, Nina ^{[3
]}

Rosini, Carlo ^{[2
]}

机构：

[1] Univ Salerno, Dipartimento Chim, I-84084 Salerno, Italy

[2] Univ Basilicata, Dipartimento Chim, I-85100 Potenza, Italy

[3] Columbia Univ, Dept Chem, New York, NY 10027 USA

来源：

JOURNAL OF ORGANIC CHEMISTRY | 2010年 / 75卷 / 13期

关键词：

CIRCULAR-DICHROISM SPECTRA; AB-INITIO CALCULATION; CHIROPTICAL PROPERTIES; ROTATORY DISPERSION; AMINO-ACIDS; CD SPECTRA; ASSIGNMENT;

D O I：

10.1021/jo100401w

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

In ab initio calculation of ORs of flexible molecules, the input geometries and conformer populations obtained at different levels of theory can yield opposite OR values. Therefore, when at the commonly used DFT/B3LY13/6-31G* level several conformers result, even showing the same sign of OR, additional geometry optimization at a higher level of theory will be absolutely required.

引用

页码：4600 / 4603

页数：4

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