Toward quantitative structure-property relationships for charge transfer rates of polycyclic aromatic hydrocarbons

M. Misra, D. Andrienko, B. Baumeier, J.L. Faulon, O.A. Von Lilienfeld

Research output: Contribution to journalArticleAcademicpeer-review

22 Citations (Scopus)

Abstract

Quantitative structure-property relationships (QSPRs) have been developed and assessed for predicting the reorganization energy of polycyc ic 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 q2 and r2 of 0.7 and 0.8, respectively, and an estimated error in predicting reorganization energy of ±0.014 eV.

Original languageEnglish
Pages (from-to)2549-2555
Number of pages7
JournalJournal of Chemical Theory and Computation
Volume7
Issue number8
DOIs
Publication statusPublished - 9 Aug 2011
Externally publishedYes

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