학술논문
Absolute configuration determination of donor–acceptor [2.2]paracyclophanes by comparison of theoretical and experimental vibrational circular dichroism spectra
Document Type
Article
Author
Source
Chirality; 2006, Vol. 18 Issue: 3 p205-211, 7p
Subject
Language
ISSN
08990042; 1520636X
Abstract
Vibrational circular dichroism (VCD) spectra were obtained for the assignments of the absolute configurations of diastereomeric 4,7‐bis(methoxycarbonyl)‐12,15‐dimethoxy‐[2.2]paracyclophanes (1and 2), and density functional theory (DFT) calculations were performed at the B3LYP/6‐31G(d) level for all possible conformations of both 1and 2to give the theoretical VCD spectra. Comparisons of the experimental and theoretical VCD spectra obtained unambiguously established the absolute configurations of the dextrorotatory (+)‐enantiomers as (4Sp;12Sp)‐1and (4Sp;12Rp)‐2,respectively. © 2006 Wiley‐Liss, Inc. Chirality