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

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

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Martins, João B. L. De Oliveira Neto, Pedro Henrique Lima, Igo T. Ceschin, Artemis M. Da Cunha, Wiliam F. Da Silva Filho, Demétrio A. Prado, Andriele Da S.
Description	Author Affiliation: Lima IT ( 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.
ISSN	10895639
Issue Number	27
Journal	The Journal of Physical Chemistry A
Volume Number	120
e-ISSN	15205215
Language	English
Publisher	American Chemical Society (United States)
Publisher Date	2016-07-14
Publisher Place	United States
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Physical chemistry
Content Type	Text
Resource Type	Article
Subject	Medicine Physical and Theoretical Chemistry

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