Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418947 | Journal of Molecular Structure: THEOCHEM | 2007 | 7 Pages |
Abstract
The conformational stability of the 8-hydroxyquinoline was investigated by density-functional B3LYP calculations using the 6-311++G(d,p) basis set. From the potential energy scans of the internal rotations of the hydroxyl group the calculations predicted a mixture of two conformations, one with the hydroxyl hydrogen pointing to the nitrogen (α-8-hydroxyquinoline) and the other with the hydrogen pointing in the opposite direction (β-8-hydroxyquinoline). The α conformation being about 7.63 kcal/mol more stable than the β. Time-dependent density-functional theory (TD-DFT) was applied to analyze the vertical electronic absorption spectra of α-8-hydroxyquinoline. The 25 lowest excited states were calculated together with the transition dipole moments using the B3LYP/6-311++G(d,p) level of theory. The influence of the conformation on the (hyper)polarizability properties was also investigated.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
A.J. Camargo, H.B. Napolitano, J. Zukerman-Schpector,