关键词: 化学位移预测, 经验加和规则, 多取代烯烃, 计算机辅助波谱解析

Abstract: A program that facilitates the estimation of ¹³C-NMR chemical shift of ole-fines is presented. It is applicable ot small ones with satisfactory results. The program also provides a user with the probability of computing C-13 shifts of long-sequence polyolefines. Attention is paid to linear and branched structures resulting in the differences between the calculated and the observed values being reduced to ca. 2 ppm. In the case of cyclic olefines, the estimated values aer less than the experimental shifts, because of the cyclization effect. The program is written in FORTRAN IV-plus and BASIC languages, and run on a PDP 11/23 (or PDPll/24), or a microcomputer IBM PC/XT etc.

Key words: chemical shift prediction, empirical additivity rule, multisubstituted olefime, computer assistiant spectroscopy analysis