【作者】 华士英； 柯扬船； 吴忠文； 郑玉斌；

【Author】 HUA Shiying KE Yangchuan Wu Zhongwen Zhen Yubin (Institute of Theoretical Chemistry,Key lab.for Supramolecular Structure and Spectrocopy,Jilin University,Changchun 130023 Department of Chemistry,Jilin University,Changchun 130023)

【机构】 吉林大学理论化学研究所超分子结构与谱学开放实验室； 吉林大学化学系；

【摘要】 <正>在最近十五年中,聚芳醚酮及其共聚物已发展成一种实用的高性能特种工程塑料.本文以聚芳醚酮模型化合物（图1）为研究对象,利用¹³C-NMR及量子化学计算研究了这类化合物分子结构与分子极化.模型化合物的¹³C-NMR研究结果表明,这些化合物溶于CDCL₃（或CDCL₃+DMSO-d₆）和H2SO₄时,其化学位移和自旋-晶格弛豫时间T₁都有所不同.溶于硫酸时,大部分碳原子化学位移都相应增加,特别是所有化合物羰基碳C₅（或KS₅,S₄中的C₉）化学位移在硫酸中增加了6-9ppm,与羰基相连的季碳C₄（或S₄,KS₅的C₈）却显著地减少8-14ppm,更多还原

【Abstract】 By means of ¹³C-NMR and quantun-chemical calculation,this paper has studied the structure and polarization of moder compounds for poly（aryl ether ketone）s when dissolved in solvents of H₂SO₄ and CDCL₃ or CDCL₃+DMSO-d₆ Rusults shows that these compounds are greatly polarized,that is,their carbonyl carbons have shorter spin-lattice relaxation time （T₁） and greater chemical shifts,while their quartely carbons connected to the the carbonyl group have shorter T₁ but smaller chemical shifts in H₂SO₄ than in CDCL₃.The Mulliken charges on different polarization moders are calculated and agreed with the ¹³C-NMR results.All of these support the polarization mechanism that the bridge-bonds are protonated and/or acted on by dipole-dipole interaction of H₂SO₄,,which delocalize the charges on aryl-ringes.更多还原