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| 原子电性作用矢量用于Mannich碱红外光谱模拟 | |
| 引用本文： | 仝建波,张生万,杨国臣,崔瑜,李改仙.原子电性作用矢量用于Mannich碱红外光谱模拟[J].光谱实验室,2006,23(5):1018-1021. |
| 作者姓名： | 仝建波 张生万 杨国臣 崔瑜 李改仙 |
| 作者单位： | 1. 山西大学化学化工学院,太原市,030006 2. 山西雁北师范学院化学系,山西省大同市,037009 3. 山西大学晋中学院化学化工系,山西省晋中市,030600 |
| 基金项目： | 山西省科技攻关项目 , 山西省首届中青年拔尖创新人才专项基金 |
| 摘 要： | 利用原子电性作用矢量(AEIV)对Mannich碱中C＝O与P＝O进行结构参数化表征,并通过多元线性回归(MLR)分析,建立了红外光谱振动频率定量结构光谱相关(QSSR)模型,继以留一法(LOO)交互检验(CV)对模型稳定性进行检验.对C＝O和P＝O键伸缩振动频率的建模相关系数(Rcum)和交互检验相关系数(RLOO)分别为0.9777,0.9973(C=O);0.9433,0.9911(P＝O).结果表明,AEIV与Mannich碱中C＝O与P＝O伸缩振动频率有很好的相关性. |
| 关 键 词： | 原子电性作用矢量(AEIV) Mannich碱 红外光谱 定量结构光谱关系 |
| 文章编号： | 1004-8138(2006)05-1018-04 |
| 收稿时间： | 2006-06-01 |
| 修稿时间： | 2006-06-22 |
Simulation of Infrared Spectroscopy for Mannich Bases by Atomic Electronegativity Interaction Vector |
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| TONG Jian-Bo,ZHANG Sheng-Wan,YANG Guo-Chen,CUI Yu,LI Gai-Xian.Simulation of Infrared Spectroscopy for Mannich Bases by Atomic Electronegativity Interaction Vector[J].Chinese Journal of Spectroscopy Laboratory,2006,23(5):1018-1021. | |
| Authors: | TONG Jian-Bo ZHANG Sheng-Wan YANG Guo-Chen CUI Yu LI Gai-Xian |
| Institution: | College of Chemistry and Chemical Engineering ,Shanxi University, Taiyuan 030006 ,P. R. China;College of Chemistry , Yanbei Normal College , Datong ,Shanxi 037009 , P. R. China;Department of Chemistry and Chemical Engineering, Jinzhong College, Jinzhong, Shanxi 030600, P. R. China |
| Abstract: | In this paper,atomic electronegativity interaction vector (AEIV) was employed for quantitative structure-spectrum relationship(QSSR) model establishment of infrared spectroscopy vibration frequency of the CO and PO bonds in Mannich bases.Then a cross validation (CV) with the leave-one-out(LOO) procedure was performed.The modeling calculated correlation coefficients (R_ cum ) and Leave-One-Out(LOO) Cross-Validation (CV) correlation coefficients (R_ LOO ) were 0.9777,and 0.9973 for CO;0.9433,and 0.9911 for PO,respectively.It showed that the correlation between AEIV and infrared spectroscopy vibration frequency of CO and PO bonds in Mannich bases was very good. |
| Keywords: | Atomic Electronegativity Interaction Vector (AEIV) Mannich Bases Infrared Spectroscopy Quantitative Structure-Spectrum Relationship(QSSR) |
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