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Pure Appl. Chem., 2009, Vol. 81, No. 10, pp. 1857-1870

Published online 2009-10-03

Thermochemistry of organic molecules: The way to understand energy–structure relationships

María Victoria Roux*, Concepción Foces-Foces and Rafael Notario

Instituto de Química Física "Rocasolano", CSIC, Serrano 119, 28006 Madrid, Spain

Abstract: The combination of experimental calorimetric measurements, particularly of the standard energies and enthalpies of combustion and formation, and theoretical examination of model molecules constitutes a powerful tool for the understanding of the conformational and chemical behavior of organic molecules. In this article, several examples are provided where the synergy between experiment and theory made possible the comprehension of various fundamental interactions in oxygen- and sulfur-containing six-membered heterocyclic compounds, the determination of the strain energy in two C8H8 derivatives, dimethyl cubane-1,4-dicarboxylate and dimethyl cuneane-2,6-dicarboxylate, and the calculation of the enthalpies of formation of the parent compounds, cubane and cuneane, and the study of the energy–structure relationship in barbituric acid.