QSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals

dc.creatorPérez González, Maykel
dc.creatorToropov, Andrey A.
dc.creatorDuchowicz, Pablo Román
dc.creatorCastro, Eduardo A.
dc.date2004-12
dc.date2014-05-06T16:25:52Z
dc.identifierhttp://sedici.unlp.edu.ar/handle/10915/35121
dc.identifierhttp://www.mdpi.com/1420-3049/9/12/1019
dc.identifierissn:1420-3049
dc.descriptionWe report the results of a calculation of the normal boiling points of a representative set of 200 organic molecules through the application of QSPR theory. For this purpose we have used a particular set of flexible molecular descriptors, the so called Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals. Although in general the results show suitable behavior to predict this physical chemistry property, the existence of some deviant behaviors points to a need to complement this index with some other sort of molecular descriptors. Some possible extensions of this study are discussed.
dc.descriptionSCOPUS
dc.formatapplication/pdf
dc.format1019-1033
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by/3.0/
dc.rightsCreative Commons Attribution 3.0 Unported (CC BY 3.0)
dc.subjectCiencias Exactas
dc.subjectFísica
dc.subjectphysical chemistry
dc.subjectboiling point
dc.subjectquantitative structure property relation
dc.subjectcorrelation weighting of atomic orbitals
dc.subjectflexible molecular descriptors
dc.subjectquantum theory
dc.subjectmacrocyclic compounds
dc.subjectorganic chemicals
dc.subjectregression analysis
dc.subjecttransition temperature
dc.titleQSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals
dc.typeArticulo
dc.typeArticulo


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