caa a22 4500 60548712X CHVBK 20210128100449.0 cr unu---uuuuu 210128e20150101xx s 000 0 eng 10.1007/s00214-014-1596-0 doi (NATIONALLICENCE)springer-10.1007/s00214-014-1596-0 Utilization of electron‐deficient thiadiazole derivatives as π-spacer for the red shifting of absorption maxima of diarylamine-fluorene based dyes [Elektronische Daten] [Salah Khan, Asif Mahmood, Usman Rana, Sajjad Haider] This study is carried out to design diarylamine-fluorene dyes by incorporating electron‐deficient thiadiazole derivatives. Quantum chemical calculations are performed to study the geometries, electronic structures and absorption spectra of the dyes. Interaction of dyes with TiO2 cluster is also studied. The effects of the electron‐deficient units on the spectra and electrochemical properties have been investigated. Dyes D1-D4 display remarkably enhanced spectral response in the red portion of the solar spectrum as compared with reference compound D0. The newly designed dyes demonstrate desirable energetic and spectroscopic parameters and may lead to efficient metal‐free organic dye sensitizers for DSSCs. Springer-Verlag Berlin Heidelberg, 2014 Organic dyes nationallicence Dye-sensitized solar cells nationallicence Diarylamine-fluorene dyes nationallicence Density functional theory nationallicence Khan Salah Deanship of Scientific Research, College of Engineering, King Saud University, PO Box 800, 11421, Riyadh, Saudi Arabia aut Mahmood Asif Department of Chemistry, University of Sargodha, 40100, Sargodha, Pakistan aut Rana Usman Deanship of Scientific Research, College of Engineering, King Saud University, PO Box 800, 11421, Riyadh, Saudi Arabia aut Haider Sajjad Department of Chemical Engineering, College of Engineering, King Saud University, PO BOX 800, 11421, Riyadh, Saudi Arabia aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/1(2015-01-01), 1-7 1432-881X 134:1<1 2015 134 214 https://doi.org/10.1007/s00214-014-1596-0 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/s00214-014-1596-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Khan Salah Deanship of Scientific Research, College of Engineering, King Saud University, PO Box 800, 11421, Riyadh, Saudi Arabia aut NATIONALLICENCE 700 1- Mahmood Asif Department of Chemistry, University of Sargodha, 40100, Sargodha, Pakistan aut NATIONALLICENCE 700 1- Rana Usman Deanship of Scientific Research, College of Engineering, King Saud University, PO Box 800, 11421, Riyadh, Saudi Arabia aut NATIONALLICENCE 700 1- Haider Sajjad Department of Chemical Engineering, College of Engineering, King Saud University, PO BOX 800, 11421, Riyadh, Saudi Arabia aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/1(2015-01-01), 1-7 1432-881X 134:1<1 2015 134 214