Computational molecular characterization of Coumarin-102 |
| |
Authors: | Daniel Glossman-Mitnik |
| |
Institution: | aRed de Modelado Molecular de Nanomateriales para Energía Solar, Centro de Investigación en Materiales Avanzados, SC, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih. 31109, Mexico |
| |
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. |
| |
Keywords: | Molecular structure Infrared spectrum Ultraviolet spectrum Fluorescence spectrum Dipole moment |
本文献已被 ScienceDirect 等数据库收录! |
|