典型聚合物中多种碳的化学位移量化计算

摘要

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.%使用Gaussian09量化计算软件，基于密度泛函理论（DFT），采用B3LYP//GIAO方法基于6-311G（2d，p）基组，计算聚合物聚苯醚（PPO）、聚N-异丙基丙烯酰（PNIPA）中多种碳的13C NMR化学位移。通过与实验值进行比较，准确归属不同环境下的碳的化学位移，并得到分子结构、构象等因素对化学环境的影响。