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Fragment descriptors in QSPR: Application to magnetic susceptibility calculations

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Abstract

Magnetic susceptibility of various classes of organic compounds was first studied within the framework of the fragment approach based on the QSPR method. A linear regression model has been suggested for predicting magnetic susceptibility of compounds based on descriptors that account for the fragment composition of the molecule and the parameter V x that reflects the molecular volume.

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Authors and Affiliations

  1. M. V. Lomonosov Moscow State University, Moscow

    N. I. Zhokhova, I. I. Baskin, V. A. Palyulin, A. N. Zefirov & N. S. Zefirov

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  1. N. I. Zhokhova
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  2. I. I. Baskin
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  3. V. A. Palyulin
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  4. A. N. Zefirov
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  5. N. S. Zefirov
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Original Russian Text Copyright © 2004 by N. I. Zhokhova, I. I. Baskin, V. A. Palyulin, A. N. Zefirov, and N. S. Zefirov

Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 4, pp. 660–669, July–August, 2004.

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Zhokhova, N.I., Baskin, I.I., Palyulin, V.A. et al. Fragment descriptors in QSPR: Application to magnetic susceptibility calculations. J Struct Chem 45, 626–635 (2004). https://doi.org/10.1007/s10947-005-0037-2

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  • DOI: https://doi.org/10.1007/s10947-005-0037-2

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