natural carotenoids as nanomaterial precursors for molecular photovoltaics a computational dft study天然类胡萝卜素的纳米材料前体分子光电dft计算研究.pdfVIP

Molecules 2010, 15, 4490-4510; doi:10.3390/molecules OPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Article Natural Carotenoids as Nanomaterial Precursors for Molecular Photovoltaics: A Computational DFT Study Teresita Ruiz-Anchondo, Norma Flores-Holguín and Daniel Glossman-Mitnik * Departamento de Simulación Computacional y Modelado Molecular, Centro de Investigación en Materiales Avanzados, SC, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, 31109, Mexico * Author to whom correspondence should be addressed; E-Mail: daniel.glossman@.mx; Tel.: +52 61 4 4391151; Fax: +52 614 4391130. Received: 15 April 2010; in revised form: 13 June 2010 / Accepted: 21 June 2010 / Published: 24 June 2010 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. Keywords: carotenoids; molecular structure; infrared spectrum; ultraviolet spectrum; dipole moment; polar