| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5417123 | Journal of Molecular Structure: THEOCHEM | 2009 | 4 Pages |
Abstract
In this work, we make use of a model chemistry within Density Functional Theory (DFT) recently presented, which is called M05-2X, to calculate the molecular structure of 8-methyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo(de)anthracen-10-one (Coumarin-102), as well to predict its infrared (IR), ultraviolet (UV-vis) and fluorescence (Fluo) spectra, the dipole moment and polarizability, and the HOMO and LUMO orbitals as a possible indication of its usefulness for Organic Photovoltaics applications.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Daniel Glossman-Mitnik,