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Structural Chemistry

, Volume 15, Issue 6, pp 599–604 | Cite as

Paradigms and Paradoxes: The Position of the Lone Pair in Amines: A Comparison Between Bader’s AIM Approach and Pure Geometrical Considerations

  • Ibon Alkorta
  • José ElgueroEmail author
  • Eric Elguero
Article

Abstract

The position of the lone pair of 17 amines has been located with the help of Bader’s AIM methodology. This position has been compared with those estimated with simple geometrical models. It appears that these models are convenient only for some symmetrical or undistorted cases.

Amines lone pair Bader’s analysis B3LYP/6-311++G* calculations 

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Copyright information

© Springer Science+Business Media, Inc. 2004

Authors and Affiliations

  1. 1.Instituto de Química Médica, CSICSpain
  2. 2.UR 024 Épidémiologie et Prévention, Centre IRDMontpellierFrance

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