期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 911, 期 1-3, 页码 105-108出版社
ELSEVIER
DOI: 10.1016/j.theochem.2009.07.006
关键词
Molecular structure; Infrared spectrum; Ultraviolet spectrum; Fluorescence spectrum; Dipole moment
资金
- Consejo Nacional de Ciencia y Tecnologia (CONACYT, Mexico)
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. (C) 2009 Elsevier B.V. All rights reserved.
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