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Applied Magnetic Resonance

, 26:317 | Cite as

Structure of molecules in crystalline lattice obtained by a modified method of molecular mechanics: Calculations of13C chemical shifts

  • A. R. Julmetov
  • R. M. Aminova
  • A. V. Aganov
Article
  • 23 Downloads

Abstract

A program for the calculation of the geometric structure of molecular crystals on the basis of the methods of molecular mechanics (MM) has been developed. A standard MM method has been modified by including force fields taking into account the specific (H-bond and van der Waals) interactions and the periodicity of the crystal lattice of an arbitrary form and symmetry. The geometric parameters of the molecule in a crystal calculated by this method are in agreement with the experimental X-ray data within reasonable accuracy. The nuclear magnetic resonance13C chemical shifts have been calculated for the molecular geometry obtained by the quantum chemical UB3LYP/6-31G(d, p) method. The results of the calculations have been used to explain some unusual NMR spectral data.

Keywords

Nuclear Magnetic Resonance Nuclear Magnetic Resonance Spectrum Density Functional Theory Method Crystalline Lattice Molecular Crystal 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer 2004

Authors and Affiliations

  • A. R. Julmetov
    • 1
  • R. M. Aminova
    • 1
  • A. V. Aganov
    • 1
  1. 1.Physics DepartmentKazan State UniversityKazan

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