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Testing the atomic orbital graph as a basis for QSPR modeling of the boiling points of haloalkanes

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Abstract

This paper reports on the results of the use of atomic orbital graphs constructed from complete molecular graphs according to the rules specified in the paper for QSPR modeling of normal boiling points for 276 haloalkanes C1-C4. The vertices of the graphs are represented by atomic orbitais (1s1, 2s2, 2p1, 2p2, 3s2, 3p1, 3p2). A one-parameter correlation equation with n = 138, r = 0.9946, s = 6.7°C, F = 12,464 (teaching sample) and n = 138, r = 0.9922, s = 9.2°C. F= 8638 (control sample) is derived by weighting the local invariants of the graphs (as local invariants we used the degrees of vertices, extended first-order connectivity, or the above types of atomic orbital) maximizing the coefficient of correlation between the descriptors and the nomial boiling points of the given haloalkanes on the teaching sample.

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Authors and Affiliations

  1. Institute of Polymer Chemistry and Physics, Academy of Sciences of Uzbekistan Republic, Tashkent, Uzbekistan

    A. A. Toropov, A. P. Toropova, N. L. Voropaeva, I. N. Ruban & S. Sh. Rashidova

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  1. A. A. Toropov
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  2. A. P. Toropova
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  3. N. L. Voropaeva
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  4. I. N. Ruban
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  5. S. Sh. Rashidova
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Toropov, A.A., Toropova, A.P., Voropaeva, N.L. et al. Testing the atomic orbital graph as a basis for QSPR modeling of the boiling points of haloalkanes. J Struct Chem 40, 950–958 (1999). https://doi.org/10.1007/BF02700704

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  • DOI: https://doi.org/10.1007/BF02700704

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