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Graph‐theoretical analysis of molecular properties. Isomeric variations in nonanes
Author(s) -
Randić Milan,
Wilkins Charles L.
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560180408
Subject(s) - nonane , grid , graph , molecule , plane (geometry) , set (abstract data type) , computational chemistry , combinatorics , topology (electrical circuits) , chemistry , mathematics , computer science , stereochemistry , geometry , organic chemistry , programming language
Paths of length two and three appear to dominate variations in isomers of alkanes when various physical and chemical molecular properties are compared. The regularities previously observed for octanes have been fully examined for the set of 35 nonane isomers C 9 H 20 . Such examinations are facilitated by construction of appropriate grid graphs with paths of length two and three, respectively, representing molecules and connecting such points along the grid axes. By ordering structures in the two‐dimensional coordinate plane, various trends and regular changes in the relative magnitudes for the selected thermodynamic properties have been traced to molecular connectivity and topology.