화학공학소재연구정보센터
Chemical Physics Letters, Vol.625, 157-163, 2015
Toward predicting vertical detachment energies for superhalogen anions exclusively from 2-D structures
In this work, the multiple linear regression (MLR) method was applied for quantitative structure-property relationship (QSPR) modeling and predicting vertical detachment energy of superhalogen anions with descriptors calculated from the molecular structure for the first time. The square of the correlation coefficient (R-2 = 0.975), the cross-validated correlation coefficient (Q(CV)(2) = 0.859), and the square of correlation coefficients of the test set (Q(EXT)(2) = 0.960) demonstrated the reliability of the model. Since the developed QSPR model does not require 3-D structure generation and thus structure optimization with extensive quantum mechanical calculations it can be further used for relatively fast designing of new superhalogen anions. (C) 2015 Elsevier B.V. All rights reserved.