Russian Chemical Bulletin

, Volume 46, Issue 3, pp 410–413 | Cite as

Ab initio calculations of atomic interaction in the ClCH2OCH3 molecule

  • V. P. Feshin
  • M. Yu. Kon'shin
Physical Chemistry
  • 26 Downloads

Abstract

Ab initio calculations of both ClCH2OCH3 and ClCH2CH3 molecules and various ClCH2OCH3 structures with fixed angles of rotation of the methoxy group about the C−O bond were performed by the restricted Hartree-Fock method in the valence-split 6–31 G* basis set with full optimization of the geometry. The populations of the valent p-orbitals of the chlorine atoms in these molecules have been analyzed. The35Cl NQR frequencies and the asymmetry parameters of the electric field gradient (EFG) at the35Cl nuclei have been calculated. Good agreement with experimental NQR frequencies was obtained for the calculations where only the populations of the less diffuse 3p-components of these orbitals were used. The35Cl NQR frequency in ClCH2OCH3 is lower than that in ClCH2CH3 due to the higher population of the less diffuse component of the pσ-orbital of the Cl atom in the former molecule.

Key words

ab initio calculations methyl chloromethyl ether ethyl chloride p-orbital populations 35Cl NQR frequencies asymmetry parameters 

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Copyright information

© Plenum Publishing Corporation 1997

Authors and Affiliations

  • V. P. Feshin
    • 1
  • M. Yu. Kon'shin
    • 1
  1. 1.Institute of Technical ChemistryUral Branch of the Russian Academy of SciencesPermRussian Federation

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