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Computer‐assisted studies of structure–property relationships using graph invariants
Author(s) -
Miyashita Yoshikatsu,
Ohsako Hiroyuki,
Okuyama Tohru,
Sasaki ShinIchi,
Randić Milan
Publication year - 1991
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260290413
Subject(s) - chemistry , molecular graph , simple (philosophy) , path (computing) , graph , correlation , molecule , computational chemistry , alkane , simple correlation , combinatorics , organic chemistry , hydrocarbon , geometry , mathematics , philosophy , epistemology , computer science , programming language
The correlation between molecular path numbers and chemical shift sums found previously in smaller alkanes is extended to larger alkanes. Using data on alkanes with 2–31 carbon atoms a satisfactory regression equation ( R = 0.999 and S = 7.5 is derived based on a single molecular descriptor. The simple combination of elementary path numbers, M = P 0 + P 1+ P 2 − P 3, apparently adequately represents both the size of molecules and the molecular shape, i.e. variations in properties among isomers.