APPROACH TO CHEMICAL SHIFT SUM OF 13C NMR SPECTROSCOPY IN ALKANES BASED ON A NOVEL MOLECULAR GRAPH THEORETICAL INDEX M

Chinese Journal of Magnetic Resonance ›› 2000, Vol. 17 ›› Issue (6): 469-474.

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APPROACH TO CHEMICAL SHIFT SUM OF ¹³C NMR SPECTROSCOPY IN ALKANES BASED ON A NOVEL MOLECULAR GRAPH THEORETICAL INDEX M

SHEN Qi-ting^1,2, YU Ban-mei^1,3, YUAN Xiao-yan⁴, ZHANG Meng-jun¹, LI Zhi-liang¹

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 410004;
3. Department of Applied Physics Changsha Institute of Technology, Changsha 410073;
4. Department of Chemistry and Physics, Changsha University, Changsha 410003

Received:2000-10-25 Published:2000-12-05 Online:2018-01-11

Abstract

Abstract: Systematic studies were made on carbon-13 nuclear magnetic resonance (¹³C NMR) and its regularity of chemical shift sum (CSS). In this paper, a novel integer molecular graph-theoretical invariant, called M-index, was developed and found to be excellently correlated with ¹³C NMR CSS of alkanes with good results through cross validation (CV) of the leave one out (LOO) procedure:CSS=14.329^* M-21.089; n=65,R=0.991,SD=7.684,F=3648.021, U=215381.656, Q=3719.563; CV:R=0.990, R²(01)=0.981, SD(01)=8.086, F(01)=3288.113, U(01)=214982.172, Q(01)=4119.042.

Key words: Carbon-13 Nuclear Magnetic Resonance Spectrometry, Chemical Shift Sum, Novel M-index, Structural parameterization, Alkanes

CLC Number:

O482.53⁺2

SHEN Qi-ting, YU Ban-mei, YUAN Xiao-yan, ZHANG Meng-jun, LI Zhi-liang. APPROACH TO CHEMICAL SHIFT SUM OF ¹³C NMR SPECTROSCOPY IN ALKANES BASED ON A NOVEL MOLECULAR GRAPH THEORETICAL INDEX M[J]. Chinese Journal of Magnetic Resonance, 2000, 17(6): 469-474.

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APPROACH TO CHEMICAL SHIFT SUM OF ¹³C NMR SPECTROSCOPY IN ALKANES BASED ON A NOVEL MOLECULAR GRAPH THEORETICAL INDEX M

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