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Model of twelve properties of a set of organic solvents with graph‐theoretical and/or experimental parameters
Author(s) -
Pogliani Lionello
Publication year - 2009
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21319
Subject(s) - graph , electron , hydrogen bond , chemistry , statistical physics , computer science , mathematics , molecule , computational chemistry , theoretical computer science , physics , quantum mechanics , organic chemistry
Twelve properties of a highly heterogeneous class of organic solvents have been modeled with a graph‐theoretical molecular connectivity modified (MC) method, which allows to encode the core electrons and the hydrogen atoms. The graph‐theoretical method uses the concepts of simple, general, and complete graphs, where these last types of graphs are used to encode the core electrons. The hydrogen atoms have been encoded by the aid of a graph‐theoretical perturbation parameter, which contributes to the definition of the valence delta, δ v , a key parameter in molecular connectivity studies. The model of the twelve properties done with a stepwise search algorithm is always satisfactory, and it allows to check the influence of the hydrogen content of the solvent molecules on the choice of the type of descriptor. A similar argument holds for the influence of the halogen atoms on the type of core electron representation. In some cases the molar mass, and in a minor way, special “ ad hoc” parameters have been used to improve the model. A very good model of the surface tension could be obtained by the aid of five experimental parameters. A mixed model method based on experimental parameters plus molecular connectivity indices achieved, instead, to consistently improve the model quality of five properties. To underline is the importance of the boiling point temperatures as descriptors in these last two model methodologies. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010