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.

Science & research, Research, Pyrimidines, Thermochemistry

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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.

Quantum theory, Quantum mechanics, Thermal properties, Mechanical properties, Polyacetylene, Polyacetylenes, Structure

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