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Investigation of carbon‐13 nuclear magnetic resonance spectra‐structure correlation based on novel atomic distance‐edge (ADE) vector
Author(s) -
ShuShen Liu,
ChenZhong Cao,
ZhiLiang Li
Publication year - 1998
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19980160205
Subject(s) - chemistry , ternary operation , spectral line , carbon fibers , atom (system on chip) , carbon atom , basis set , atomic physics , computational chemistry , molecular physics , density functional theory , organic chemistry , quantum mechanics , algorithm , physics , ring (chemistry) , composite number , computer science , embedded system , programming language
A set of novel graph‐theoretical parameters, called the atomic distance‐edge (ADE) vector, was developed. Baaed on the connecting C‐C bond number between central carbon atom and the other ones, various carbon atoms of alkanes were classified as four types, i.e., type 1, 2, 3 and 4 for primary, secondary, ternary and quaternary carbon, respectively; and then four regression equations were obtained to link carbon‐13 chemical shift (CS) of each type of atoms. Furthermore, these regression models were used to predict the carbon‐13 nuclear magnetic resonance spectra of alkanes and it was found that the estimated CS were in agreement with the experimental results.