Abstract
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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
