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

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

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...

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Bibliographic Details
Main Authors:	Teresita Ruiz-Anchondo, Norma Flores-Holguín, Daniel Glossman-Mitnik
Format:	Article
Language:	English
Published:	MDPI AG 2010-06-01
Series:	Molecules
Subjects:	carotenoids molecular structure infrared spectrum ultraviolet spectrum dipole moment polarizability pKa Conceptual DFT
Online Access:	http://www.mdpi.com/1420-3049/15/7/4490/

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