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Park H.Y.,Center for Design and Applications of Molecular Catalysts | Park H.Y.,NOROO Holdings Co. | Li J.,Center for Design and Applications of Molecular Catalysts | Park B.-H.,Center for Design and Applications of Molecular Catalysts | Kim C.K.,Center for Design and Applications of Molecular Catalysts
Bulletin of the Korean Chemical Society | Year: 2015

A 3D quantitative structure-property relationship (3D-QSPR) study was performed to predict the melting points of 51 nitroaromatic compounds using the molecular surface electrostatic potential (MSEP) approach developed by the authors and comparative molecular field analysis (CoMFA) implemented in the SYBYL package. The structures of all 51 compounds were optimized using the hybrid density functional theory (DFT) at the B3LYP/6-31G(d) level of theory. In both approaches, 46 compounds were assigned as the training set and the rest as the test set. In the MSEP approach, a multiple linear regression (MLR) equation was obtained to estimate the melting points of the training set molecules using five descriptors. The best CoMFA results presented a cross-validated value (q2) of 0.615, and non-cross-validated value (r2) of 0.978. The melting points of five test-set molecules were predicted from the MLR and partial least squares (PLS) equations obtained from the MSEP and CoMFA approaches, respectively. This study shows that the CoMFA approach can be applied to estimate the melting point and some other physicochemical properties of high energy density materials (HEDMs) with reasonable accuracy if there are structural similarities in the dataset. © 2015 Korean Chemical Society, Seoul & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. Source

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