摘要
通过对155个羰基化合物中羰基碳原子的13CNMR谱与其分子距离边数矢量(MDE)、立体效应参数(γ效应)关系的研究,发现羰基化合物羰基碳的13CNMR谱化学位移可表示为:δC=a+bμ51+cμ52+dμ53+eμ54+fγ此式不仅在一定程度上表明了羰基化合物13CNMR谱化学位移与其分子结构信息之间的关系,同时也提供了一种计算羰基化合物13CNMR化学位移的新方法,并对解析和预测其13CNMR谱提供了理论依据.
Carbon-13 chemical shifts of 155 carbonyl groups were measured from 155 carbonyl compounds. The relationships between the ^13C chemical shifts and the molecular distance-edge vector (MDE) and the γ parameter of the compounds were studied. The results indicated that the ^13C chemical shifts of carbonyl compounds could be calculated by following equation:δc=a+bμ51+cμ52+dμ53+eμ54+fγ.
出处
《波谱学杂志》
CAS
CSCD
北大核心
2006年第1期71-80,共10页
Chinese Journal of Magnetic Resonance
基金
山西省自然科学基金资助项目(20041013)