天津工业大学学报2016，Vol.35Issue(2)：56-59,4.DOI:10.3969/j.issn.1671-024x.2016.02.011
典型聚合物中多种碳的化学位移量化计算
Quantum chemical calculation on chemical shift of various carbons in typical polymer
摘要
Abstract
13C NMR chemical shifts of various carbons in polyphenylene oxide (PPO) and poly (N-isopropyl acylamine) (PNIPA) were calculated by Gaussian09 software based on density functional theory (DFT) with B3LYP//GIAO method at 6-311G (2d,p) level. Compared with the experimental results, the theoretical results accurately assigned the 13C NMR chemical shifts of the carbons under different chemical environments. The results indicated that the chemical environments around the chemical groups changed with varying of molecular structures and its conformations.关键词
量子化学计算/核磁共振/化学位移/密度泛函理论Key words
quantum chemical calculation/NMR/chemical shift/density functional theory(DFT)分类
化学化工引用本文复制引用
付维贵,潘靖,刘珊珊,费睦融,陈莉..典型聚合物中多种碳的化学位移量化计算[J].天津工业大学学报,2016,35(2):56-59,4.基金项目
国家自然科学基金资助项目（51303132）；中国博士后基金项目（2014M551027）；2015年度天津工业大学“研究生科技创新活动计划”资助项目 （）
