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Substituent E ects on 13C NMR and 1H NMR Chemical Shifts of CH=N in Multi-substituted Benzylideneanilines
Chao-tun Cao,Lin-yan Wang,Chen-zhong Cao*
Author NameAffiliationE-mail
Chao-tun Cao School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Key Laboratory of Theoretical Organic Chemistry and Function Molecule (Hunan University of Science and Technology), Ministry of Education, Hunan Provincial University Key Laboratory of QSAR/QSPR, Xiangtan 411201, China  
Lin-yan Wang School of Materials Science and Engineering, Hunan University of Science and Technology, Xiangtan 411201, China  
Chen-zhong Cao* School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Key Laboratory of Theoretical Organic Chemistry and Function Molecule (Hunan University of Science and Technology), Ministry of Education, Hunan Provincial University Key Laboratory of QSAR/QSPR, Xiangtan 411201, China czcao@hnust.edu.cn 
Abstract:
Fifty-three samples of multi-substituted benzylideneanilines XArCH=NArYs (abbreviated XBAYs) were synthesized and their NMR spectra were determined. An extensional study of substituent effects on the 1H NMR chemical shifts (δH(CH=N)) and 13C NMR chemical shifts (δC(CH=N)) of the CH=N bridging group from di-substituted to multi-substituted XBAYs was made based on a total of 182 samples of XBAYs, together with the NMR data of other 129 samples of di-substituted XBAYs quoted from literatures. The results show that the substituent specific cross-interaction effect parameter (Δ(Σσ)2)plays an important role in quantifying the δC(CH=N) values of XBAYs, but it is negligible for quantifying the δH(CH=N) values; the other substituent parameters also present different influences on the δC(CH=N) and δH(CH=N). On the whole, the contributions of X and Y to the δC(CH=N) of XBAYs are balanced, but the δH(CH=N) values of XBAYs mainly rely on the contributions of X.
Key words:  Multi-substituted benzylideneanilines  Substituent effects  1H NMR chemical shifts  13C NMR chemical shifts  Substituent specific cross-interaction effect
FundProject:
取代基对多取代氮苄叉苯胺化合物分子桥键(CH=N)的13C NMR和1H NMR的影响
曹朝暾,王琳艳,曹晨忠*
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DOI:10.1063/1674-0068/31/cjcp1704077
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