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Updated: Jun 20, 2026

Microwave-assisted Intramolecular Dehydrogenative Diels-Alder Reactions for the Synthesis of Functionalized Naphthalenes/Solvatochromic Dyes
Published on: April 1, 2013
Intramolecular anharmonicity in the naphthalene molecule: thermodynamics and spectral effects
Nguyen-Thi Van-Oanh1, Pascal Parneix, Philippe Bréchignac
1Laboratoire de Chimie Physique, Bât 349, Université Paris XI, F-91405 Orsay Cédex, France.
Abstract:
The anharmonicity of the ground electronic state of the naphthalene molecule has been investigated using a tight-binding potential energy surface model. The vibrational density of states is calculated from a mixed classical quantum theoretical approach. The primary assumption of this model is that the evolution of the mean anharmonic quantum energy as a function of temperature follows the classical evolution. From the thermal expansion of the classical free energy obtained using a reversible-scaling method, the mean vibrational frequency has also been determined as a function of temperature.
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