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Correlations between MO eigenvectors and enthalpies of formation for simple organic substances

Abstract
Bondingness, originally used in a qualitative analysis of the barrier to rotation in ethane, has been used to model ΔfH° (g) for simple organic substances. The model is parameterised with a set of 345 molecules including alkanes, alkenes, alkynes, alcohols, ethers, aldehydes, ketones, carboxylic acids, esters, alkenoates, amines, amides, diazenes, nitriles, nitroalkanes, nitrates, thiols and benzenoids. The model is compared with a current empirical scheme as well as a comparison of variations of the model using different simple steric potentials. Using bondingness and the most approximate quantum chemical models a model can be formulated that is comparable with empirical group methods but requiring less parameters.
Type
Journal Article
Type of thesis
Series
Citation
Lee, M.C.J. & Smith, D.W. (2009). Correlations between MO eigenvectors and enthalpies of formation for simple organic substances. Thermochimica Acta, 495(1-2), 14-21.
Date
2009
Publisher
Elsevier
Degree
Supervisors
Rights