Comparative computational and experimental study on the thermochemistry of the chloropyrimidines
Article Abstract:
A comparative computational and experimental study is presented to examine the thermochemistry and the standard molar enthalpies of formation for a large number of chloropyrimidines. The analysis proves that the exchange-correlation based on the local spin density approximation (LSDA) is an extremely cheap and effective method that can be employed for the estimation of enthalpies for such heterocycles.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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On calculating a polymer's enthalpy of formation with quantum chemical methods
Article Abstract:
The accuracy and the efficiency of the quantum chemical methods for calculating the enthalpy of formation of a polymer are discussed. The analysis shows that the selection of appropriate reference states and boundary conditions are the most important things in these calculations.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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