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Journal of Structural Chemistry

, Volume 45, Issue 4, pp 626–635 | Cite as

Fragment descriptors in QSPR: Application to magnetic susceptibility calculations

  • N. I. Zhokhova
  • I. I. Baskin
  • V. A. Palyulin
  • A. N. Zefirov
  • N. S. Zefirov
Article

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 Vx that reflects the molecular volume.

Keywords

QSPR magnetic susceptibility organic compounds fragment approach fragment descriptors 

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Copyright information

© Springer Science+Business Media, Inc. 2004

Authors and Affiliations

  • N. I. Zhokhova
    • 1
  • I. I. Baskin
    • 1
  • V. A. Palyulin
    • 1
  • A. N. Zefirov
    • 1
  • N. S. Zefirov
    • 1
  1. 1.M. V. Lomonosov Moscow State UniversityMoscow

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