title: QSPR study of absorption maxima of organic dyes for dye-sensitized solar cells based on 3D descriptors.
abstract: A quantitative structure-property relationship (QSPR) study was performed for the prediction of the absorption maxima (lambda(max)) of organic dyes for dye-sensitized solar cells (DSSCs). The entire set of 70 dyes was divided into a training set of 53 dyes and a test set of 17 dyes according to Kennard and Stones algorithm. Three-dimensional (3D) descriptors were calculated to represent the dye molecules. A ten-descriptor model, with a squared correlation coefficient (R(2)) of 0.9543 and a standard error of estimation (s) of 14.7 nm, was produced by using the stepwise multilinear regression analysis (MLRA) on the training set. The reliability of the proposed model was further illustrated using various evaluation techniques: leave-one-out cross-validation procedure, randomization tests, and validation through the external test set. All descriptors involved in the model were derived solely from the chemical structure of the dye molecules, which makes the model very useful to estimate the lambda(max) of dyes before they are actually synthesized.
authors.affiliation: Key Lab of Green Processing & Functional Textiles of New Textile Materials, Ministry of Education, Wuhan University of Science & Engineering, No. 1, Fangzhi Road, Hongshan District, 430073 Wuhan, China. xujie0@ustc.edu
authors.forename: Jie
authors.initials: J
authors.lastname: Xu
authors.forename: Hui
authors.initials: H
authors.lastname: Zhang
authors.forename: Lei
authors.initials: L
authors.lastname: Wang
authors.forename: Guijie
authors.initials: G
authors.lastname: Liang
authors.forename: Luoxin
authors.initials: L
authors.lastname: Wang
authors.forename: Xiaolin
authors.initials: X
authors.lastname: Shen
authors.forename: Weilin
authors.initials: W
authors.lastname: Xu
mesh_terms: D000465:Algorithms; D004396:Coloring Agents / Q000737:chemistry*; D004560:Electricity; D008956:Models, Chemical; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D012993:Solar Energy; D013053:Spectrophotometry
chemical_list: D004396:Coloring Agents; D009930:Organic Chemicals