APPROACH TO CHEMICAL SHIFT SUM OF 13C NMR SPECTROMETRY IN ALKANES BASED ON A NOVEL MOLECULAR DISTANCE-EDGE VECTOR (DE, λ)

Chinese Journal of Magnetic Resonance ›› 1997, Vol. 14 ›› Issue (3): 245-251.

APPROACH TO CHEMICAL SHIFT SUM OF ¹³C NMR SPECTROMETRY IN ALKANES BASED ON A NOVEL MOLECULAR DISTANCE-EDGE VECTOR (DE, λ)

Li Zhiliang^1,5,6, Yu Banmei^1,2, Liu Shushen^1,3, Liu Heining³, Cao Chenzhong^1,4, Hu Fang¹, Muramatsu Y⁵, Matsumoto S⁵, Miyashita Y⁶, Sasaki S⁶

1 Department of Chemistry and Chemical Engineering, ICP, Hunan University, Changsha 410082;
2 Department of Applied Physics, Changsha Institute of Technology, Changsha 410073;
3 Department of Applied Chemistry, Guilin Institute of Technology, Guilin 541004;
4 Department of Chemistry, Xiangtan Teacher's College, Xiangtan 411200;
5 Department of Chemistry and Biochemistry, Waseda University Tokyo 178, Japan;
6 Department of Knowledge-based Information, University of Technology, Toyohaahi 441, Japan

Received:1996-11-18 Revised:1997-03-05 Published:1997-06-05 Online:2018-01-22

Abstract

Abstract: Systematic studies were made on ¹³C NMR and its regularity of chemical shift sum (CSS). In this paper, a set of novel molecular graph-theoretical parameters, called the distance-edge vector (lambt,λ) was developed and found to be excellent correlated with ¹³C NMR CSS of alkanes as
CSS=-24.2937+32.1835λ₁+24.8344λ₂+24.4614λ₃+25.9988λ₄+15.2348λ₅+0.4016λ₆+23.8872-λ₇+38.9112λ₈+78.3879λ₉+146.0000λ₁₀
which gave good results.

Key words: ¹³C NMR Spectrometry, Chemical shift sum (CSS), Novel molecular distance-edge vector (λ), Molecular modelling, Alkanes, QSPR study

Li Zhiliang, Yu Banmei, Liu Shushen, Liu Heining, Cao Chenzhong, Hu Fang, Muramatsu Y, Matsumoto S, Miyashita Y, Sasaki S. APPROACH TO CHEMICAL SHIFT SUM OF ¹³C NMR SPECTROMETRY IN ALKANES BASED ON A NOVEL MOLECULAR DISTANCE-EDGE VECTOR (DE, λ)[J]. Chinese Journal of Magnetic Resonance, 1997, 14(3): 245-251.

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APPROACH TO CHEMICAL SHIFT SUM OF ¹³C NMR SPECTROMETRY IN ALKANES BASED ON A NOVEL MOLECULAR DISTANCE-EDGE VECTOR (DE, λ)

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