Título

Natural Carotenoids as Nanomaterial Precursors for Molecular Photovoltaics: A Computational DFT Study

Natural Carotenoids as Nanomaterial Precursors for Molecular Photovoltaics: A Computational DFT Study

Autor

MARIO DANIEL GLOSSMAN MITNIK

NORMA ROSARIO FLORES HOLGUIN

TERESITA DE JESUS RUIZ ANCHONDO

Nivel de Acceso

Acceso Abierto

Licencia

http://creativecommons.org/licenses/by-nc-nd/4.0

Referencia de datos

doi: :10.3390/molecules15074490

Materias

carotenoids; molecular structure; infrared spectrum; ultraviolet spectrum; dipole moment; polarizability; pKa; Conceptual DFT - (AUTOR) BIOLOGÍA Y QUÍMICA - (CTI)

Resumen o descripción

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.

Fecha de publicación

2010

Tipo de publicación

Artículo

Recurso de información

http://cimav.repositorioinstitucional.mx/jspui/handle/1004/595

Formato

application/pdf

Relación

&

Glossman-Mitnik, D. (2010). Natural carotenoids as nanomaterial precursors for molecular photovoltaics: a computational DFT study. Molecules, 15(7), 4490-4510.

Sugerencia de citación

Ruiz-Anchondo, T., Flores-Holguín, N.,

Repositorio Orígen

Fuente de Objetos Científicos Open Access

Descargas

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