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Toward Quantitative Structure-Property Relationships for Charge Transfer Rates of Polycyclic Aromatic Hydrocarbons

Misra, Milind and Andrienko, Denis and Baumeier, Björn and Faulon, Jean-Loup and von Lilienfeld, O. Anatole. (2011) Toward Quantitative Structure-Property Relationships for Charge Transfer Rates of Polycyclic Aromatic Hydrocarbons. Journal of Chemical Theory and Computation, 7 (8). pp. 2549-2555.

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Official URL: http://edoc.unibas.ch/43362/

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Abstract

Quantitative structure-property relationships (QSPRs) have been developed and assessed for predicting the reorganization energy of polycyclic aromatic hydrocarbons (PAHs). Preliminary QSPR models, based on a combination of molecular signature and electronic eigenvalue difference descriptors, have been trained using more than 200 PAHs. Monte Carlo cross-validation systematically improves the performance of the models through progressive reduction of the training set and selection of best performing training subsets. The final biased QSPR model yields correlation coefficients q(2) and r(2) of 0.7 and 0.8, respectively, and an estimated error in predicting reorganization energy of ±0.014 eV.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
ISSN:1549-9618
e-ISSN:1549-9626
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:12 Apr 2017 12:39
Deposited On:20 Jun 2016 10:02

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