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Theoretical and Experimental Chemistry

, Volume 25, Issue 4, pp 372–378 | Cite as

Quantum-chemical study of the force constants of CH bonds in molecules with three-membered rings

  • I. F. Tupitsyn
  • Yu. V. Puzanov
  • A. Yu. Shibaev
Article

Abstract

We have considered the effect of the completeness of the basis set on the accuracy of nonempirical calculations of force constants (KCH). We have studied the trends in the value of KCH as a function of the nature of the hetero-atom in saturated and unsaturated rings. On the basis of estimated values of the “orbital strengths” conclusions have been drawn about the substantial contributions from the inner MO in determining KCH. A relation has been obtained and analyzed between KCH and the gradient of the electric field at the proton. Comparison with the previously established relation between KCH and the 2JCH SSIC [spin-spin interaction constants] has led to conclusions about the common character of the electronic interactions which determine the characteristics listed.

Keywords

Force Constant Substantial Contribution Electronic Interaction Interaction Constant Common Character 
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

© Plenum Publishing Corporation 1990

Authors and Affiliations

  • I. F. Tupitsyn
    • 1
  • Yu. V. Puzanov
    • 1
  • A. Yu. Shibaev
    • 1
  1. 1.State Institute of Applied ChemistryLeningrad

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