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J Phys Chem A. 2016 Jul 14;120(27):4944-50. doi: 10.1021/acs.jpca.5b12570. Epub 2016 Feb 25.

Improving the Description of the Optical Properties of Carotenoids by Tuning the Long-Range Corrected Functionals.

Author information

1
Federal University of Maranhão , 65800-000 Balsas, Maranhão Brazil.

Abstract

In this work we use gap-fitting procedure to tune the long-range corrected functionals and accurately investigate the electronic and optical properties of the five main molecules composing Buriti oil (extracted from Mauritia flexuosa L.) in the framework of density functional theory (DFT) and time-dependent (TD) DFT. The characteristic length (1/ω) was observed to be entirely system dependent, though we concluded that its determination is of fundamental importance to rescue geometrical, electronic, and optical properties with accuracy. We demonstrate that our approach of tuning characteristic length for each system resulted in an absorbance spectra in better experimental agreement when compared to the traditional methodology. Therefore, this study indicates that the tuning of the range-separation parameter is crucial to improve the description of the optical properties of conjugated molecules when TDDFT is used. For example, the wavelength of maximum absorption, λmax, for the phytofluene, obtained using B3LYP, is 381 nm, while using the gap-fitting procedure for the tuned-LC-BLYP the estimated λmax changed to 358 nm. The latter estimate is in better agreement with the experimental value of 350 nm.

PMID:
26885879
DOI:
10.1021/acs.jpca.5b12570

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