Determining the absolute configuration of benzopyrenomycin by optical rotation, electronic circular dichroism, and population analysis of different conformations via …

QM Li, J Ren, BD Zhou, B Bai, XC Liu, ML Wen, HJ Zhu

Index: Li, Qing-Ming; Ren, Jie; Zhou, Bei-Dou; Bai, Bing; Liu, Xin-Chun; Wen, Meng-Liang; Zhu, Hua-Jie Tetrahedron, 2013 , vol. 69, # 14 p. 3067 - 3074

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Citation Number: 16

Abstract

In this work, we have studied the absolute configuration of benzopyrenomycin using different density functional theory (DFT) methods, such as optical rotation (OR), electronic circular dichroism (ECD), and conformation distribution analysis for three kinds of Mosher esters at different levels, eg, B3LYP/6-31G (d), B3LYP/6-311+ G (d), and B3LYP/6-311++ G (2d, p) in the gas phase and in solution, respectively. Careful investigations for different chiral ...