ON PRELIMINARY APPROACH TO ESTIMATION AND PREDICTION OF CHEMICAL SHIFT OF CARBON-13 NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY IN ALKANES BASED ON A NOVEL ATOMIC DISTANCE-EDGE VECTOR (MDE OR ν)

Chinese Journal of Magnetic Resonance ›› 2001, Vol. 18 ›› Issue (2): 175-185.

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ON PRELIMINARY APPROACH TO ESTIMATION AND PREDICTION OF CHEMICAL SHIFT OF CARBON-13 NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY IN ALKANES BASED ON A NOVEL ATOMIC DISTANCE-EDGE VECTOR (MDE OR ν)

CHEN Qi-ting^1,2, YUAN Xiao-yan^1,3, CAO Chen-zhong⁴, LIU Shu-shen^1,5, LIU Hailing⁵, LI Zhi-liang^1*

1.College of Environment and Chemistry and Chemical Engineering (CECCE), Laboratory of Green Chemistry and Molecular Pharmacy (LGCMP), Chongqing University, Chongqing 400044; 2.Department of Applied Chemistry, Changsha Electrical Power University, Changsha 410077; 3.Department of Physics and Chemistry, Changsha University, Changsha 410003; 4.Department of chemistry, Xiangtan Normal University, Xiangtan 411100; 5.Department of Applied Chemistry, Guilin Institute of Technology, Guilin 541004

Received:2000-11-27 Revised:2001-02-05 Published:2001-06-05 Online:2001-06-05
About author:*Correspondence author
Supported by:
国家春晖计划项目教育部启动基金及霍英东基金资助项目.

Abstract

Abstract:

Systematic studies were made on carbon-13 nuclear magnetic resonance (¹³C NMR) and its regularity of chemical shift (CS). In the present paper, A novel atomic distance-edge (ADE) vector or ν vector expressed in the form of energy was developed and found to be correlated excellently with the chemical shift (CSC) for carbon-13 nuclear magnetic resonance (¹³C NMR). The multiple linear regression (MLR) equations, CSC=aν+ap₃=∑^m_j₌₀a_jν_j+a₁₀p₃=a₀(ν₀₌₁)+a₁ν₁+a₂ν₂+a₃ν₃+a₄ν₄+bP₃, of atomic modelling were established by the atomic distance-edge vector together with the path count of three bonding segment (C-C-C) It gives very good results for the modelled estimation and quantitative prediction with cross validation (CV) of leave-one-out (LOO) procedure.

Key words:

A reliable correlation model has been developed by using the combination of ADE vector (&nu, vector) and atomic path counts of length three (P₃), as adjoin structural descriptors

CLC Number:

O641.13

CHEN Qi-ting, YUAN Xiao-yan, CAO Chen-zhong, LIU Shu-shen, LIU Hailing, LI Zhi-liang. ON PRELIMINARY APPROACH TO ESTIMATION AND PREDICTION OF CHEMICAL SHIFT OF CARBON-13 NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY IN ALKANES BASED ON A NOVEL ATOMIC DISTANCE-EDGE VECTOR (MDE OR ν)[J]. Chinese Journal of Magnetic Resonance, 2001, 18(2): 175-185.

References

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［１１］　ＧｒａｎｔＤＭ，ＰａｕｌＥＧ．ＪＡｍＣｈｅｍＳｏｃ［Ｊ］，１９６４，８６：２９８４.

［１２］　ＬｉｎｄｅｍａｎＬＰ，ＡｄａｍｓＪＱ．ＡｎａｌＣｈｅｍ［Ｊ］，１９７１，４３：１２４５.

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［１４］　ＳｍａｌｌＧＷ，ＳｔｏｕｃｈＴＲ，ＪｕｒｓＰＣ．ＡｎａｌＣｈｅｍ［Ｊ］，１９８４，５６：２３４１.

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［１８］　ＳｖｏｚｉｌＤ，ＰｏｓｐｉｃｈａｌＪ，ＫｖａｓｎｉｃｋａＶ．ＪＣｈｅｍＩｎｆＣｏｍｐｕｔＳｃｉ［Ｊ］，１９９５，３５：９２４.

［１９］　ＣｌｏｕｓｅｒＤＬ，ＪｕｒｓＰＣ．ＡｎａｌＣｈｉｍＡｃｔａ［Ｊ］，１９９５，３２１：１２７.

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ON PRELIMINARY APPROACH TO ESTIMATION AND PREDICTION OF CHEMICAL SHIFT OF CARBON-13 NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY IN ALKANES BASED ON A NOVEL ATOMIC DISTANCE-EDGE VECTOR (MDE OR ν)

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