A QSPR treatment for the thermal stabilities of second-order NLO chromophore molecules.
Quantitative structure-property relationships were studied between descriptors representing the molecular structures and thermal decomposition temperatures (T(d)) for a diverse set of 90 second-order nonlinear optical (NLO) chromophores. A seven-parameter model was developed for the prediction of molar thermal decomposition function Y(d) (T(d) M, where M represents the molar weight) with R2 = 0.9642 and SEE = 14.01 by multilinear regression analysis. The mean relative error for the prediction of T(d) was 4.46%. The stability of the proposed model was validated using leave-one-out cross-validation. All descriptors involved in the model were derived solely from the chemical structures of the NLO chromophores.
Xu
Jie
J
Structure Research Laboratory, University of Science and Technology of China, Hefei, 230026, PR China.
Guo
Bin
B
Chen
Biao
B
Zhang
Qijin
Q
D015394:Molecular Structure; D017711:Nonlinear Dynamics; D055095:Optics and Photonics; D009930:Organic Chemicals / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D013696:Temperature; D013816:Thermodynamics
D009930:Organic Chemicals