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Analysis of the performance of DFT functionals in the study of light emission by oxyluciferin analogs
Article first published online: 21 FEB 2012
Copyright © 2011 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 113, Issue 1, pages 45–51, 5 January 2013
How to Cite
Pinto da Silva, L. and Esteves da Silva, J. C. G. (2013), Analysis of the performance of DFT functionals in the study of light emission by oxyluciferin analogs. Int. J. Quantum Chem., 113: 45–51. doi: 10.1002/qua.24014
- Issue published online: 22 NOV 2012
- Article first published online: 21 FEB 2012
- Manuscript Accepted: 7 DEC 2011
- Manuscript Received: 14 NOV 2011
- Fundação para a Ciência e Tecnologia (FCT, Lisbon) (Programa Operacional Temático Factores de Competitividade (COMPETE) e comparticipado pelo Fundo Comunitário Europeu FEDER). Grant Number: (Project PTDC/QUI/71366/2006)
- Fundação para a Ciência e Tecnologia (FCT, Lisbon). Grant Number: [to Luís Silva (SFRH/BD/76612/2011)]
- DFT benchmarking;
Firefly bioluminescence has attracted much attention from the research community due to its most intriguing multicolor bioluminescence. Computational studies have been fundamental to the clarification of this phenomenon. However, no clear demonstration of the accuracy of the theoretical methods used in this field of research has been provided. In this work, we have used luciferin and dehydroluciferin in water as a model for the calculation of the emission wavelength of oxyluciferin and analogs. This model was used in a density functional theory (DFT) benchmarking in which 24 functionals were tested. A non-negligible “case to case” dependence was observed. However in general, the better classes of the DFT functionals are generalized gradient approximation (GGA) and meta GGA. The generalized gradient exchange functional TPSSVWN5, the hybrid-meta GGA functional mPWKCIS, and the hybrid GGA functional MPWLYP1M also present good results. For the contrary, the popular hybrid GGA functionals present a worse performance. © 2012 Wiley Periodicals, Inc.