{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,31]],"date-time":"2025-10-31T14:17:12Z","timestamp":1761920232718,"version":"build-2065373602"},"reference-count":48,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2016,12,23]],"date-time":"2016-12-23T00:00:00Z","timestamp":1482451200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"NSF\/CREST HRD","award":["1547754"],"award-info":[{"award-number":["1547754"]}]},{"DOI":"10.13039\/100005714","name":"EPSCoR","doi-asserted-by":"publisher","award":["362492-190200-01\/NSFEPS-0903787"],"award-info":[{"award-number":["362492-190200-01\/NSFEPS-0903787"]}],"id":[{"id":"10.13039\/100005714","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>Post silicon solar cell era involves light-absorbing dyes for dye-sensitized solar systems (DSSCs). Therefore, there is great interest in the design of competent organic dyes for DSSCs with high power conversion efficiency (PCE) to bypass some of the disadvantages of silicon-based solar cell technologies, such as high cost, heavy weight, limited silicon resources, and production methods that lead to high environmental pollution. The DSSC has the unique feature of a distance-dependent electron transfer step. This depends on the relative position of the sensitized organic dye in the metal oxide composite system. In the present work, we developed quantitative structure-property relationship (QSPR) models to set up the quantitative relationship between the overall PCE and quantum chemical molecular descriptors. They were calculated from density functional theory (DFT) and time-dependent DFT (TD-DFT) methods as well as from DRAGON software. This allows for understanding the basic electron transfer mechanism along with the structural attributes of arylamine-organic dye sensitizers for the DSSCs explicit to cobalt electrolyte. The identified properties and structural fragments are particularly valuable for guiding time-saving synthetic efforts for development of efficient arylamine organic dyes with improved power conversion efficiency.<\/jats:p>","DOI":"10.3390\/computation5010002","type":"journal-article","created":{"date-parts":[[2016,12,23]],"date-time":"2016-12-23T04:09:09Z","timestamp":1482466149000},"page":"2","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":21,"title":["Power Conversion Efficiency of Arylamine Organic Dyes for Dye-Sensitized Solar Cells (DSSCs) Explicit to Cobalt Electrolyte: Understanding the Structural Attributes Using a Direct QSPR Approach"],"prefix":"10.3390","volume":"5","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9411-2091","authenticated-orcid":false,"given":"Supratik","family":"Kar","sequence":"first","affiliation":[{"name":"Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS 39217, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3646-5593","authenticated-orcid":false,"given":"Juganta","family":"Roy","sequence":"additional","affiliation":[{"name":"Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS 39217, USA"}]},{"given":"Danuta","family":"Leszczynska","sequence":"additional","affiliation":[{"name":"Interdisciplinary Center for Nanotoxicity, Department of Civil and Environmental Engineering, Jackson State University, Jackson, MS 39217, USA"}]},{"given":"Jerzy","family":"Leszczynski","sequence":"additional","affiliation":[{"name":"Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS 39217, USA"}]}],"member":"1968","published-online":{"date-parts":[[2016,12,23]]},"reference":[{"key":"ref_1","unstructured":"Kohn, W., and Heeger, A. The Power of the Sun. Available online: http:\/powerofthesun.ucsb.edu."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"84","DOI":"10.1038\/scientificamerican0906-84","article-title":"The rise of renewable energy","volume":"295","author":"Kammen","year":"2006","journal-title":"Sci. Am."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"L638","DOI":"10.1143\/JJAP.45.L638","article-title":"Dye-Sensitized Solar Cells with Conversion Efficiency of 11.1%","volume":"45","author":"Chiba","year":"2006","journal-title":"Jpn. J. Appl. Phys."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"737","DOI":"10.1038\/353737a0","article-title":"A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films","volume":"353","author":"Regan","year":"1991","journal-title":"Nature"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"629","DOI":"10.1126\/science.1209688","article-title":"Porphyrin-sensitized solar cells with cobalt(II\/III)-based redox electrolyte exceed 12 percent efficiency","volume":"334","author":"Yella","year":"2011","journal-title":"Science"},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"604","DOI":"10.1002\/adfm.200800940","article-title":"Highly Efficient Quantum-Dot-Sensitized Solar Cell Based on Co-Sensitization of CdS\/CdSe","volume":"19","author":"Lee","year":"2009","journal-title":"Adv. Funct. Mater."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"5868","DOI":"10.1021\/cr900182s","article-title":"Synthesis of conjugated polymers for organic solar cell applications","volume":"109","author":"Cheng","year":"2009","journal-title":"Chem. Rev."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"6595","DOI":"10.1021\/cr900356p","article-title":"Dye-sensitized solar cells","volume":"110","author":"Hagfeldt","year":"2010","journal-title":"Chem. Rev."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"6057","DOI":"10.1039\/c2ee03418b","article-title":"High-efficiency dye-sensitized solar cell with a novel Co-adsorbent","volume":"5","author":"Han","year":"2012","journal-title":"Energy Environ. Sci."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1038\/nchem.610","article-title":"An organic redox electrolyte to rival triiodide\/iodide in dye-sensitized solar cells","volume":"2","author":"Wang","year":"2010","journal-title":"Nat. Chem."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"3756","DOI":"10.1002\/chem.200204577","article-title":"An Alternative Efficient Redox Couple for the Dye-Sensitized Solar Cell System","volume":"9","author":"Nusbaumer","year":"2003","journal-title":"Chem. Eur. J."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"19438","DOI":"10.1021\/ja3079016","article-title":"Cobalt Electrolyte\/Dye Interactions in Dye-Sensitized Solar Cells: A Combined Computational and Experimental Study","volume":"134","author":"Mosconi","year":"2012","journal-title":"J. Am. Chem. Soc."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"18255","DOI":"10.1021\/jp806479k","article-title":"Mass Transport of Polypyridyl Cobalt Complexes in Dye-Sensitized Solar Cells with Mesoporous TiO2 Photoanodes","volume":"112","author":"Nelson","year":"2008","journal-title":"J. Phys. Chem. C"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"313","DOI":"10.1016\/j.dyepig.2012.05.020","article-title":"How to design proper \u03c0-spacer order of the D-\u03c0-A dyes for DSSCs? A density functional response","volume":"95","author":"Zhang","year":"2012","journal-title":"Dyes Pigments"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"8005","DOI":"10.1021\/ja201944g","article-title":"Theoretical Procedure for Optimizing Dye-Sensitized Solar Cells: From Electronic Structure to Photovoltaic Efficiency","volume":"133","author":"Labat","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"1268","DOI":"10.1021\/ar200327w","article-title":"First-principles modeling of dye-sensitized solar cells: Challenges and perspectives","volume":"45","author":"Labat","year":"2012","journal-title":"Acc. Chem. Res."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"1044","DOI":"10.1021\/jz400046p","article-title":"Modeling Dye-Sensitized Solar Cells: From Theory to Experiment","volume":"4","author":"Labat","year":"2013","journal-title":"J. Phys. Chem. Lett."},{"key":"ref_18","unstructured":"Roy, K., Kar, S., and Das, R.N. (2015). Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment, Academic Press."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"677","DOI":"10.1016\/j.nanoen.2016.06.011","article-title":"Quantitative structure-property relationship model leading to virtual screening of fullerene derivatives: Exploring structural attributes critical for photoconversion efficiency of polymer solar cell acceptors","volume":"26","author":"Kar","year":"2016","journal-title":"Nano Energy"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"214","DOI":"10.1002\/jcc.23485","article-title":"Quantitative Structure-Property Relationship Modeling of Gr\u00e4tzel Solar Cell Dyes","volume":"35","author":"Venkatraman","year":"2014","journal-title":"J. Comput. Chem."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"27672","DOI":"10.1039\/C5CP04624F","article-title":"Artificial evolution of coumarin dyes for dye sensitized solar cells","volume":"17","author":"Venkatraman","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1016\/j.dyepig.2014.10.026","article-title":"A quantitative structure-property relationship study of the photovoltaic performance of phenothiazine dyes","volume":"114","author":"Venkatraman","year":"2015","journal-title":"Dyes Pigments"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"1036","DOI":"10.1002\/jcc.23886","article-title":"A Cascaded QSAR Model for Efficient Prediction of Overall Power Conversion Efficiency of All-Organic Dye-Sensitized Solar Cells","volume":"36","author":"Li","year":"2015","journal-title":"J. Comput. Chem."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"16714","DOI":"10.1021\/ja1088869","article-title":"Design of organic dyes and cobalt polypyridine redox mediators for high-efficiency dye-sensitized solar cells","volume":"132","author":"Feldt","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"4735","DOI":"10.1039\/c1ee02432a","article-title":"Electrical and photophysical analyses on the impacts of arylamine electron donors in cyclopentadithiophene dye-sensitized solar cells","volume":"4","author":"Xu","year":"2011","journal-title":"Energy Environ. Sci."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"976","DOI":"10.1039\/c2sc00973k","article-title":"Joint electrical, photophysical and computational studies on D-\u03c0-A dye sensitized solar cells: The impacts of dithiophene rigidification","volume":"3","author":"Xu","year":"2012","journal-title":"Chem. Sci."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"1401","DOI":"10.1039\/c1sc00199j","article-title":"Redox couple related influences of \u03c0-conjugation extension in organic dye-sensitized mesoscopic solar cells","volume":"2","author":"Zhang","year":"2011","journal-title":"Chem. Sci."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"11442","DOI":"10.1021\/ja203708k","article-title":"Engineering Organic Sensitizers for Iodine-Free Dye-Sensitized Solar Cells: Red-Shifted Current Response Concomitant with Attenuated Charge Recombination","volume":"133","author":"Bai","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"8282","DOI":"10.1039\/c2cp41314k","article-title":"Modulating the assembly of organic dye molecules on titania nanocrystals via alkyl chain elongation for efficient mesoscopic cobalt solar cells","volume":"14","author":"Cao","year":"2012","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"631","DOI":"10.1038\/ncomms1655","article-title":"A cobalt complex redox shuttle for dye-sensitized solar cells with high open-circuit potentials","volume":"3","author":"Yum","year":"2012","journal-title":"Nat. Commun."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"2532","DOI":"10.1021\/ol300807x","article-title":"A novel organic sensitizer combined with a cobalt complex redox shuttle for dye-sensitized solar cells","volume":"14","author":"Qin","year":"2012","journal-title":"Org. Lett."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"11241","DOI":"10.1021\/jp301406x","article-title":"Design of Truxene-Based Organic Dyes for High-Efficiency Dye-Sensitized Solar Cells Employing Cobalt Redox Shuttle","volume":"116","author":"Zong","year":"2012","journal-title":"J. Phys. Chem. C"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"6645","DOI":"10.1039\/c2cc32926c","article-title":"Efficient iodine-free dye-sensitized solar cells employing truxene-based organic dyes","volume":"48","author":"Zong","year":"2012","journal-title":"Chem. Commun."},{"key":"ref_34","unstructured":"HyperChem (TM)."},{"key":"ref_35","unstructured":"Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., and Petersson, G.A. (2009). Gaussian 09, Gaussian Inc."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.cplett.2004.06.011","article-title":"A New Hybrid Exchange-Correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP)","volume":"393","author":"Yanai","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"16716","DOI":"10.1021\/jp1050035","article-title":"Photoinduced Energy-Transfer and Electron-Transfer Processes in Dye-Sensitized Solar Cells: TDDFT Insights for Triphenylamine Dyes","volume":"114","author":"Preat","year":"2010","journal-title":"J. Phys. Chem. C"},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"60","DOI":"10.1016\/j.saa.2013.02.045","article-title":"Quantum Chemical Study of the Donor-Bridge-Acceptor Triphenylamine Based Sensitizers","volume":"110","author":"Irfan","year":"2013","journal-title":"Spectrochim. Acta Part A Mol. Biomol. Spectrosc."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"976","DOI":"10.1021\/ct600282k","article-title":"Dependence of Spurious Charge-Transfer Excited States on Orbital Exchange in TDDFT: Large Molecules and Clusters","volume":"3","author":"Magyar","year":"2007","journal-title":"J. Chem. Theory Comput."},{"key":"ref_40","unstructured":"Dragon Molecular Descriptors. Available online: http:\/\/www.talete.mi.it\/products\/dragon_molecular_descriptors.htm."},{"key":"ref_41","unstructured":"Software Tools. Available online: http:\/\/teqip.jdvu.ac.in\/QSAR_Tools\/."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"396","DOI":"10.1021\/ci200520g","article-title":"Comparative studies on some metrics for external validation of QSPR models","volume":"52","author":"Roy","year":"2012","journal-title":"J. Chem. Inf. Model."},{"key":"ref_43","unstructured":"Haq, Z.U., and Madura, J. (2015). Frontiers of Computational Chemistry, Bentham Science Publishers."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"22","DOI":"10.1016\/j.chemolab.2015.04.013","article-title":"On a simple approach for determining applicability domain of QSAR models","volume":"145","author":"Roy","year":"2015","journal-title":"Chemom. Intell. Lab. Syst."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"18","DOI":"10.1016\/j.chemolab.2016.01.008","article-title":"Be aware of error measures. Further studies on validation of predictive QSAR models","volume":"152","author":"Roy","year":"2016","journal-title":"Chemom. Intell. Lab. Syst."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"1399","DOI":"10.1246\/cl.1980.1399","article-title":"Enhancement of Photocurrent at a Merocyanine-Coated Electrode due to Chromophore Aggregation","volume":"11","author":"Iriyama","year":"1980","journal-title":"Chem. Lett."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"1173","DOI":"10.1039\/b001517m","article-title":"Photosensitization of a Porous TiO2 Electrode with Merocyanine Dyes Containing a Carboxyl Group and a Long Alkyl Chain","volume":"353","author":"Sayama","year":"2000","journal-title":"Chem. Commun."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"16376","DOI":"10.1021\/ja065653f","article-title":"Alkyl Chain Barriers for Kinetic Optimization in Dye-Sensitized Solar Cells","volume":"128","author":"Kroeze","year":"2006","journal-title":"J. Am. Chem. Soc."}],"container-title":["Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2079-3197\/5\/1\/2\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T19:29:08Z","timestamp":1760210948000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2079-3197\/5\/1\/2"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2016,12,23]]},"references-count":48,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2017,3]]}},"alternative-id":["computation5010002"],"URL":"https:\/\/doi.org\/10.3390\/computation5010002","relation":{},"ISSN":["2079-3197"],"issn-type":[{"type":"electronic","value":"2079-3197"}],"subject":[],"published":{"date-parts":[[2016,12,23]]}}}