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On topological characterization of molecular branching
Author(s) -
Bonchev D.,
Trinajstić N.
Publication year - 2009
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.560140823
Subject(s) - alkylbenzenes , branching (polymer chemistry) , topological index , characterization (materials science) , molecule , topology (electrical circuits) , wiener index , distance matrix , chemistry , small molecule , matrix (chemical analysis) , computational chemistry , chromatography , materials science , mathematics , graph , organic chemistry , nanotechnology , algorithm , combinatorics , biochemistry , benzene
A topological index, based on the distance matrix of a molecule and derived by means of information theory, is proposed for characterization of skeletal branching. In all cases studied it has differentiated isomeric structures. The proposed index has been used rather satisfactorily for predicting the chromatographic retention indices of alkylbenzenes, used as the test molecules. The obtained results indicate that the chromatographic behavior of this kind of molecule depends on their topological characteristics such as size and shape of the skeletal network.