Prediction of the ^(13)C NMR Chemical Shifts of Fluorenone Analogues by the GIAO Method  

作　　者：李玉鹏 谢惠定 黄燕 郭蕴苹 章小丽 

机构地区：[1]Department of Chemistry,Kunming Medical College

出　　处：《Chinese Journal of Structural Chemistry》2010年第5期682-685,共4页结构化学（英文）

摘　　要：After the geometry optimization at B3LYP/6-31＋G（d,p） level,the NMR calcula-tions of a series of fluorenone analogues have been carried out by GIAO method at HF/6-31＋G（d） level and B3LYP/6-311G＋（2d,p） level,respectively.The 13C NMR chemical shifts calculated at HF/6-31＋G（d） level show better agreement with the observed values.By a series of linear correction equations （δpred=a ＋ bδcalc）,accurate prediction of 13C chemical shifts was achieved for the new fluorenone compound.The linear correlation of δpred with δexptl is excellent,and the square of correlation coefficient,r2,is up to 0.994.The maximum absolute difference between δpred and δexptl,Δδ,is 4.6 ppm,and the root-mean-square error between δpred and δexptl is only 2.6 ppm.After the geometry optimization at B3LYP/6-31＋G（d,p） level,the NMR calcula-tions of a series of fluorenone analogues have been carried out by GIAO method at HF/6-31＋G（d） level and B3LYP/6-311G＋（2d,p） level,respectively.The 13C NMR chemical shifts calculated at HF/6-31＋G（d） level show better agreement with the observed values.By a series of linear correction equations （δpred=a ＋ bδcalc）,accurate prediction of 13C chemical shifts was achieved for the new fluorenone compound.The linear correlation of δpred with δexptl is excellent,and the square of correlation coefficient,r2,is up to 0.994.The maximum absolute difference between δpred and δexptl,Δδ,is 4.6 ppm,and the root-mean-square error between δpred and δexptl is only 2.6 ppm.

关 键 词：fluorenone analogues 13C NMR chemical shifts PREDICTION 

分 类 号：O621.2[理学—有机化学]