title: An accurate and efficient method to predict the electronic excitation energies of BODIPY fluorescent dyes.
abstract: Recently, the extreme learning machine neural network (ELMNN) as a valid computing method has been proposed to predict the nonlinear optical property successfully (Wang et al., J. Comput. Chem. 2012, 33, 231). In this work, first, we follow this line of work to predict the electronic excitation energies using the ELMNN method. Significantly, the root mean square deviation of the predicted electronic excitation energies of 90 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) derivatives between the predicted and experimental values has been reduced to 0.13 eV. Second, four groups of molecule descriptors are considered when building the computing models. The results show that the quantum chemical descriptions have the closest intrinsic relation with the electronic excitation energy values. Finally, a user-friendly web server (EEEBPre: Prediction of electronic excitation energies for BODIPY dyes), which is freely accessible to public at the web site: http://202.198.129.218, has been built for prediction. This web server can return the predicted electronic excitation energy values of BODIPY dyes that are high consistent with the experimental values. We hope that this web server would be helpful to theoretical and experimental chemists in related research.
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, Jilin, People's Republic of China.
authors.forename: Jia-Nan
authors.initials: JN
authors.lastname: Wang
authors.forename: Jun-Ling
authors.initials: JL
authors.lastname: Jin
authors.forename: Yun
authors.initials: Y
authors.lastname: Geng
authors.forename: Shi-Ling
authors.initials: SL
authors.lastname: Sun
authors.forename: Hong-Liang
authors.initials: HL
authors.lastname: Xu
authors.forename: Ying-Hua
authors.initials: YH
authors.lastname: Lu
authors.forename: Zhong-Min
authors.initials: ZM
authors.lastname: Su
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D004583:Electrons; D005456:Fluorescent Dyes / Q000737:chemistry*; D015394:Molecular Structure; D011789:Quantum Theory
chemical_list: C095489:4,4-difluoro-4-bora-3a,4a-diaza-s-indacene; D001896:Boron Compounds; D005456:Fluorescent Dyes