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Substituent Effects on 13C NMR and 1H NMR Chemical Shifts of CH=N in Multi-substituted Benzylideneanilines
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作者 曹朝暾 王琳艳 曹晨忠 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2018年第1期45-51,I0001,共8页
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... 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 thatthe substituent specific cross-interaction effect parameter (△(∑σ)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. 展开更多
关键词 Multi-substituted benzylideneanilines Substituent effects 1H NMR chemicalshifts 13C NMR chemical shifts Substituent specific cross-interaction effect
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硼/氮掺杂富勒烯C_(20)芳香性的争论 被引量:4
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作者 阿布力克木.克热木 陈佳丽 阿布力米提.阿布都卡德尔 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 2008年第9期1810-1815,共6页
用拓扑共振能(TRE)和百分拓扑共振能(%TRE)方法对硼和氮掺杂富勒烯C20的芳香性进行了研究,并与核独立化学位移(NICS)方法的结果进行了比较.研究结果表明,在C20-2nX2n(X=B,N;n=1,2,3,4)中只有C16N4,C14N6和C12N8具有芳香性,而其它化合物... 用拓扑共振能(TRE)和百分拓扑共振能(%TRE)方法对硼和氮掺杂富勒烯C20的芳香性进行了研究,并与核独立化学位移(NICS)方法的结果进行了比较.研究结果表明,在C20-2nX2n(X=B,N;n=1,2,3,4)中只有C16N4,C14N6和C12N8具有芳香性,而其它化合物都具有反芳香性.这与NICS方法的预测结果不一致.对NICS判据和TRE方法对C20和C20-2nX2n(B,N;n=1,2,3,4)的芳香性进行判断时所得出的不一致结果及其原因进行了讨论,认为用NICS判据和2(n+1)2规则对这些化合物芳香性的预测是不可靠的. 展开更多
关键词 芳香性 富勒烯 拓扑共振能 核独立化学位移 C20
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