Chinese Journal of Magnetic Resonance

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

CHEN Qi-ting1,2, YUAN Xiao-yan2,3, CAO Chen-zhong4, LIU Shu-shen2,5, LIU Hai-ling5, LI Zhi-liang2*   

  1. 1.Department of Applied Chemistry, Changsha Electrical Power University, Changsha 410077; 2.College of Environment and Chemistry and Chemical Engineering (CECCE), Laboratory of Green Chemistry and Molecular Pharmacy (LGCMP), Chongqing University, Chongqing 400044; 3.Department of Physics and Chemistry, Changsha University, Changsha 410003; 4.Department of chemistry, Xiangtan Normal University, Xiangtan,411200; 5.Department of Applied Chemistry, Guilin Institute of Technology, Guilin 541004
  • Received:2000-11-20 Published:2001-03-05 Online:2001-03-05

Abstract:

Systematic studies were made on carbon-13 nuclear magnetic resonance(13C NMR) and its regularity of chemical shift sum(CSS).  In the present paper, a novel molecular distance-edgevector (VMDE) or ν vector expressed in the form of energy was developed and found to be correlated excellently with the chemical shift sum (CSS) for carbon-13 nuclear magnetic resonance (13C NMR).  The multiple linear regression (MLR) equation of molecular modelling was established by the molecular 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 prediction with cross validation(CV) of leave-one-out (LOO) procedure: CSS=+p3mj=0bjνj+b10p3=b0ν+b1ν1+b2ν2+b3ν3+b4ν4+b5ν5+b6ν6+b7ν7+b8ν8+b9ν9ν+b10P3 =-13.6011+22.2133 ν1+28.4121 ν2+25.9416 ν3+26.6709 ν4+14.4976 ν5+5.7240 ν6-5.3830 ν7-3.2152 ν8-15.0213 ν9-25.7099 ν10+12.2786P3 (n=63, R=0.9970, EV=99.68%, RMS=3.7348, F=2418.2,  CV: R=0.9893, EV=98.83%, RMS=7.1261, F=664.046). A reliable correlation model has been developed by using the combination of MDE vector (ν vector) and molecular path counts of length three (P3), as adjoin structural descriptors.

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