caa a22 4500 60551125X CHVBK 20210128100650.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2771-5 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2771-5 Interaction of YD2 and TiO2 in dye-sensitized solar cells (DSSCs): a density functional theory study [Elektronische Daten] [Fernando Mendizabal, Alfredo Lopéz, Ramiro Arratia-Pérez, Natalia Inostroza, Cristian Linares-Flores] The interaction of the dye YD2 with a cluster of (anatase-phase) TiO2 (which is utilized in dye-sensitized solar cells, DSSCs) and electron injection by the dye into the cluster were studied by performing density functional theory (DFT) calculations at the B3LYP, PBE, and TPSS levels of theory, including dispersion effects. We studied and quantified the interaction of the metallomacrocycle with the TiO2 cluster and the electronic spectrum of the complex. TDDFT calculations using the B3LYP functional were found to be the most suitable for describing the observed absorption energy bands of YD2 and YD2-TiO2. Our calculations show that the diarylamino groups act as electron donors in the photon-induced injection that occurs in DSSCs. The free-energy changes that take place during electron injection support the good performance of YD2 on TiO2 clusters. Graphical Abstract YD2-TiO2 theoretical model DSSC shows photon-induced injection charge. It has quantified the interaction of the YD2 with the TiO2 clusters. The TDDFT of YD2-TiO2 show a proper description of the experimental results Springer-Verlag Berlin Heidelberg, 2015 YD2-TiO2 model nationallicence Coordination energies nationallicence Absorption spectra nationallicence TDDFT nationallicence Mendizabal Fernando Departmento de Química, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, P.O. Box 653, Ñuñoa, Santiago, Chile aut Lopéz Alfredo Departmento de Química, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, P.O. Box 653, Ñuñoa, Santiago, Chile aut Arratia-Pérez Ramiro Doctorado en Fisicoquímica Molecular, Relativistic Molecular Physics (ReMoPh) Group, Universidad Andrés Bello, República 275, Santiago, Chile aut Inostroza Natalia Inorganic Chemistry and Molecular Materials Group, Facultad de Ingeniería, Universidad Autonoma de Chile, El Llano Subercaseaux 2801, San Miguel, Santiago, Chile aut Linares-Flores Cristian Inorganic Chemistry and Molecular Materials Group, Facultad de Ingeniería, Universidad Autonoma de Chile, El Llano Subercaseaux 2801, San Miguel, Santiago, Chile aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-10 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2771-5 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/s00894-015-2771-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Mendizabal Fernando Departmento de Química, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, P.O. Box 653, Ñuñoa, Santiago, Chile aut NATIONALLICENCE 700 1- Lopéz Alfredo Departmento de Química, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, P.O. Box 653, Ñuñoa, Santiago, Chile aut NATIONALLICENCE 700 1- Arratia-Pérez Ramiro Doctorado en Fisicoquímica Molecular, Relativistic Molecular Physics (ReMoPh) Group, Universidad Andrés Bello, República 275, Santiago, Chile aut NATIONALLICENCE 700 1- Inostroza Natalia Inorganic Chemistry and Molecular Materials Group, Facultad de Ingeniería, Universidad Autonoma de Chile, El Llano Subercaseaux 2801, San Miguel, Santiago, Chile aut NATIONALLICENCE 700 1- Linares-Flores Cristian Inorganic Chemistry and Molecular Materials Group, Facultad de Ingeniería, Universidad Autonoma de Chile, El Llano Subercaseaux 2801, San Miguel, Santiago, Chile aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-10 1610-2940 21:9<1 2015 21 894