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Bortolotti M, Brugnara M, Della Volpe C, et al. Molecular connectivity methods for the characterization of surface energetics of liquids and polymers. J Colloid Interface Sci. 2005;296(1):292-308doi: 10.1016/j.jcis.2005.09.018.
Bortolotti, M., Brugnara, M., Della Volpe, C., Maniglio, D., & Siboni, S. (2006). Molecular connectivity methods for the characterization of surface energetics of liquids and polymers. Journal of colloid and interface science, 296(1), 292-308. https://doi.org/10.1016/j.jcis.2005.09.018
Bortolotti, M, et al. "Molecular connectivity methods for the characterization of surface energetics of liquids and polymers." Journal of colloid and interface science vol. 296,1 (2006): 292-308. doi: https://doi.org/10.1016/j.jcis.2005.09.018
Bortolotti M, Brugnara M, Della Volpe C, Maniglio D, Siboni S. Molecular connectivity methods for the characterization of surface energetics of liquids and polymers. J Colloid Interface Sci. 2006 Apr 01;296(1):292-308. doi: 10.1016/j.jcis.2005.09.018. Epub 2005 Oct 14. PMID: 16226764.
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J Colloid Interface Sci. 2006 Apr 01;296(1):292-308. doi: 10.1016/j.jcis.2005.09.018. Epub 2005 Oct 14.

Molecular connectivity methods for the characterization of surface energetics of liquids and polymers.

Journal of colloid and interface science

M Bortolotti, M Brugnara, C Della Volpe, D Maniglio, S Siboni

Affiliations

  1. Department of Materials Engineering and Industrial Technologies, University of Trento, Via Mesiano 77, 38050 Mesiano di Povo, Trento, Italy.

PMID: 16226764 DOI: 10.1016/j.jcis.2005.09.018

Abstract

In the topological approach to structure-property relationships, the molecular structure is described in terms of appropriate weighted graphs to which suitable topological parameters, usually known as molecular connectivity indices, can be associated. Molecular connectivity indices are here applied to the prediction of surface free energy and Good-van Oss-Chaudhury acid-base components of organic compounds. To this aim, some quantitative structure-property relationships (QSPRs) are determined, involving both topological indices and group indicator variables of the customary functional group theory. The semiempirical models obtained to appear satisfactory and show significant advantages with respect to the models based on the purely functional group approach.

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