caa a22 4500 605512159 CHVBK 20210128100654.0 cr unu---uuuuu 210128e20151001xx s 000 0 eng 10.1007/s00894-015-2796-9 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2796-9 Geometric description and electronic properties of the principal photosynthetic pigments of higher plants: a DFT study [Elektronische Daten] [Francisco Torres-Rivas, Manuel Flores-Hidalgo, Daniel Glossman-Mitnik, Diana Barraza-Jimenez] The geometric parameters, local and global chemical reactivity parameters (such as the ionization potential, electron affinity, electronegativity, hardness, softness, chemical potential, and electrophilicity index), as well as the energy levels (HOMO/LUMO) and HOMO-LUMO energy gaps have been determined for the principal carotenoids in higher plants. DFT calculations performed using the B3LYP functional in combination with the 6-31G(d,p) (for geometric parameters) and 6-31 + G(d,p) (for energy parameters) basis sets were carried out to study these structures. The HOMO-LUMO energy gaps obtained with the TPSSh functional were compared with the corresponding energy gaps obtained with B3LYP (when both functionals were used with the 6-31 + G(d,p) basis set). Upon analyzing all of the calculated parameters of the studied molecules, both carotenes were found to be the most reactive, followed by β-cryptoxanthin, zeaxanthin, lutein, violaxanthin, and finally neoxanthin, the least reactive molecule. The results reveal that all of the carotenoids show very high coplanarity in the photochemically active region, resulting in small HOMO-LUMO energy gaps. The calculated local and global chemical reactivity parameters indicate that all of the studied molecules may be classified as soft, as they are good electron donors/acceptors, making these molecules good candidates for use in artificial photosynthetic systems. Springer-Verlag Berlin Heidelberg, 2015 Carotenes nationallicence Xanthophylls nationallicence Ionization potential nationallicence Electron affinity nationallicence Electrophilicity index nationallicence Condensed Fukui functions nationallicence Torres-Rivas Francisco Centro de Investigación en Alimentación y Desarrollo, A.C. Unidad Delicias. Av. 4ª Sur 3820, Fracc. Vencedores del Desierto. Cd., 33089, Delicias Chih, México aut Flores-Hidalgo Manuel Facultad de Ciencias Químicas, Universidad Juárez del Estado de Durango, Ave. Veterinaria s/n, Circuito Universitario, 34120, Durango, México aut Glossman-Mitnik Daniel Centro de Investigación en Materiales Avanzados, S.C., M. de Cervantes 120, Complejo Industrial Chihuahua, 31109, Chihuahua Chih, México aut Barraza-Jimenez Diana Centro de Investigación en Alimentación y Desarrollo, A.C. Unidad Delicias. Av. 4ª Sur 3820, Fracc. Vencedores del Desierto. Cd., 33089, Delicias Chih, México aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/10(2015-10-01), 1-10 1610-2940 21:10<1 2015 21 894 https://doi.org/10.1007/s00894-015-2796-9 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2796-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Torres-Rivas Francisco Centro de Investigación en Alimentación y Desarrollo, A.C. Unidad Delicias. Av. 4ª Sur 3820, Fracc. Vencedores del Desierto. Cd., 33089, Delicias Chih, México aut NATIONALLICENCE 700 1- Flores-Hidalgo Manuel Facultad de Ciencias Químicas, Universidad Juárez del Estado de Durango, Ave. Veterinaria s/n, Circuito Universitario, 34120, Durango, México aut NATIONALLICENCE 700 1- Glossman-Mitnik Daniel Centro de Investigación en Materiales Avanzados, S.C., M. de Cervantes 120, Complejo Industrial Chihuahua, 31109, Chihuahua Chih, México aut NATIONALLICENCE 700 1- Barraza-Jimenez Diana Centro de Investigación en Alimentación y Desarrollo, A.C. Unidad Delicias. Av. 4ª Sur 3820, Fracc. Vencedores del Desierto. Cd., 33089, Delicias Chih, México aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/10(2015-10-01), 1-10 1610-2940 21:10<1 2015 21 894