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

We 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 E...

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Detalles Bibliográficos
Autores principales: Pérez González, Maykel, Toropov, Andrey A., Duchowicz, Pablo Román, Castro, Eduardo A.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2004
Materias:
Ciencias Exactas
Física
physical chemistry
boiling point
quantitative structure property relation
correlation weighting of atomic orbitals
flexible molecular descriptors
quantum theory
macrocyclic compounds
organic chemicals
regression analysis
transition temperature
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/35121
http://www.mdpi.com/1420-3049/9/12/1019
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata

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