Natural carotenoids as nanomaterial precursors for molecular photovoltaics: a computational DFT study.

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Teresita Ruiz-AnchondoDaniel Glossman-Mitnik

Abstract

In this work several natural carotenoids were studied as potential nanomaterial precursors for molecular photovoltaics. M05-2X/6-31+G(d,p) level of theory calculations were used to obtain their molecular structures, as well as to predict the infrared (IR) and ultraviolet (UV-Vis) spectra, the dipole moment and polarizability, the pKa, and the chemical reactivity parameters (electronegativity, hardness, electrophilicity and Fukui functions) that arise from Conceptual DFT. The calculated values were compared with the available experimental data for these molecules and discussed in terms of their usefulness in describing photovoltaic properties.

References

Jul 18, 2001·Journal of the American Chemical Society·M K NazeeruddinM Grätzel
Sep 27, 2005·Inorganic Chemistry·Michael Grätzel
Jul 15, 2006·The Journal of Physical Chemistry. a·Christophe MorellAlejandro Toro-Labbé
Jan 12, 2008·Accounts of Chemical Research·Yan Zhao, Donald G Truhlar

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Citations

May 28, 2013·Journal of Molecular Modeling·Guillermo Salgado-MoránDaniel Glossman-Mitnik
May 10, 2013·The Journal of Physical Chemistry. B·Jorge Ignacio Martínez-ArayaDaniel Glossman-Mitnik
Feb 18, 2016·The Journal of Physical Chemistry. a·Igo T LimaDemétrio A da Silva Filho
Sep 16, 2015·Journal of Molecular Modeling·Francisco Torres-RivasDiana Barraza-Jimenez
May 21, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Winda RahmaliaZéphirin Mouloungui
May 19, 2012·International Journal of Molecular Sciences·Jesús Baldenebro-LópezDaniel Glossman-Mitnik
Oct 11, 2017·Monoclonal Antibodies in Immunodiagnosis and Immunotherapy·Yuriy K Bashmakov, Ivan M Petyaev
Mar 28, 2018·Bioinorganic Chemistry and Applications·Winda RahmaliaZéphirin Mouloungui
Nov 30, 2018·Nanoscale Research Letters·Khushboo SharmaS S Sharma

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Software Mentioned

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