期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 637, 期 -, 页码 81-89出版社
ELSEVIER
DOI: 10.1016/S0166-1280(03)00366-X
关键词
beta-lactam; chirality; DFT; hydrogen bond; vibrational circular dichroism
Model chiral beta-lactam molecules, (3S)-and (4R)-fluoro-2-azetidinone, were calculated at the B3PW91/aug-cc-pVTZ level, to be hydrogen bonded with the achiral HX molecule (X = F, Cl, Br). Two stable structures of the complex are possible: a cyclic or a bent H-bond, in which the HX molecule interacts with the CO group and is either close to NH or CH2 (CHF) moiety, respectively. The VCD effect of these two forms differs in several respects, however, the main difference is the sign of the VCD rotational strength of the nu(HX) stretching vibrations revealing the geometry of the hydrogen bond complex. (C) 2003 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据