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Manikanthan Bhavaraju and Steven R. Gwaltney A theoretical analysis of substituted aromatic compounds International Journal of Quantum Chemistry 113

Version of Record online: 22 JUN 2012 | DOI: 10.1002/qua.24231

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The substituent effects on the stability of benzene derivatives, with and without the formation of intramolecular hydrogen bonding, is evaluated by a variety of computational methods. While high-level quantum chemical approaches (such as correlated and perturbation methods) yield the most accurate energetics, all of the hybrid density functionals showed similar accuracy and could effectively describe the intramolecular hydrogen-bonding interactions of these compounds.

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