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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| Autores principales: | , , , |
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| Formato: | Articulo |
| Lenguaje: | Inglés |
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2004
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| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/35121 http://www.mdpi.com/1420-3049/9/12/1019 |
| Aporte de: |
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I19-R120-10915-35121 |
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| record_format |
dspace |
| institution |
Universidad Nacional de La Plata |
| institution_str |
I-19 |
| repository_str |
R-120 |
| collection |
SEDICI (UNLP) |
| language |
Inglés |
| topic |
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 |
| spellingShingle |
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 Pérez González, Maykel Toropov, Andrey A. Duchowicz, Pablo Román Castro, Eduardo A. 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 |
| topic_facet |
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 |
| description |
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 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. |
| format |
Articulo Articulo |
| author |
Pérez González, Maykel Toropov, Andrey A. Duchowicz, Pablo Román Castro, Eduardo A. |
| author_facet |
Pérez González, Maykel Toropov, Andrey A. Duchowicz, Pablo Román Castro, Eduardo A. |
| author_sort |
Pérez González, Maykel |
| title |
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 |
| title_short |
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 |
| title_full |
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 |
| title_fullStr |
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 |
| title_full_unstemmed |
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 |
| title_sort |
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 |
| publishDate |
2004 |
| url |
http://sedici.unlp.edu.ar/handle/10915/35121 http://www.mdpi.com/1420-3049/9/12/1019 |
| work_keys_str_mv |
AT perezgonzalezmaykel qsprcalculationofnormalboilingpointsoforganicmoleculesbasedontheuseofcorrelationweightingofatomicorbitalswithextendedconnectivityofzeroandfirstordergraphsofatomicorbitals AT toropovandreya qsprcalculationofnormalboilingpointsoforganicmoleculesbasedontheuseofcorrelationweightingofatomicorbitalswithextendedconnectivityofzeroandfirstordergraphsofatomicorbitals AT duchowiczpabloroman qsprcalculationofnormalboilingpointsoforganicmoleculesbasedontheuseofcorrelationweightingofatomicorbitalswithextendedconnectivityofzeroandfirstordergraphsofatomicorbitals AT castroeduardoa qsprcalculationofnormalboilingpointsoforganicmoleculesbasedontheuseofcorrelationweightingofatomicorbitalswithextendedconnectivityofzeroandfirstordergraphsofatomicorbitals |
| bdutipo_str |
Repositorios |
| _version_ |
1764820470864019458 |