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Information Journal Paper

Title

QSPR STUDY ON BENZENE DERIVATIVES TO SOME PHYSICO CHEMICAL PROPERTIES BY USING TOPOLOGICAL INDICES

Pages

  93-110

Keywords

MULTIPLE LINEAR REGRESSIONS (MLR)Q2

Abstract

 QSPR study on BENZENE DERIVATIVES have been made using recently introduced topological methodology. In this study the relationship between the Randic' (1x), Balaban (J), Szeged (Sz), Harary (H), Wiener (W), Hyper Wiener (WW) and Wiener Polarity (WP) to the thermal energy (Eth), heat capacity (CV) and entropy (S) of BENZENE DERIVATIVES is represented. Physicochemical properties are taken from the quantum mechanics methodology with HF level using the ab initio 6-31G basis sets. The multiple linear regressions (MLR) and back ward methods (with significant at the 0.05 level) were employed to give the QSPR models. The satisfactory obtained results show that combining the two descriptors (Sz, WW) are useful topological descriptors for predicted (CV) and (S) of the 45 BENZENE DERIVATIVES. The training set models established by MLR method have not good correlation of (Eth), which means QSPR models could not predict the thermal energy of compounds.

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    APA: Copy

    PASHM FORUSH, M., SHAFIEI, FATEMEH, & DIALAMEHPOUR, F.. (2016). QSPR STUDY ON BENZENE DERIVATIVES TO SOME PHYSICO? CHEMICAL PROPERTIES BY USING TOPOLOGICAL INDICES. IRANIAN JOURNAL OF MATHEMATICAL CHEMISTRY, 7(1), 93-110. SID. https://sid.ir/paper/205528/en

    Vancouver: Copy

    PASHM FORUSH M., SHAFIEI FATEMEH, DIALAMEHPOUR F.. QSPR STUDY ON BENZENE DERIVATIVES TO SOME PHYSICO? CHEMICAL PROPERTIES BY USING TOPOLOGICAL INDICES. IRANIAN JOURNAL OF MATHEMATICAL CHEMISTRY[Internet]. 2016;7(1):93-110. Available from: https://sid.ir/paper/205528/en

    IEEE: Copy

    M. PASHM FORUSH, FATEMEH SHAFIEI, and F. DIALAMEHPOUR, “QSPR STUDY ON BENZENE DERIVATIVES TO SOME PHYSICO? CHEMICAL PROPERTIES BY USING TOPOLOGICAL INDICES,” IRANIAN JOURNAL OF MATHEMATICAL CHEMISTRY, vol. 7, no. 1, pp. 93–110, 2016, [Online]. Available: https://sid.ir/paper/205528/en

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