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Structural Chemistry

, 22:1087 | Cite as

Conformational analysis of N,N′-dinaphthyl heterocyclic carbenes: imidazol-2-ylidenes and imidazolin-2-ylidenes

  • Ibon Alkorta
  • José Elguero
Original Research

Abstract

The paths connecting the stationary points of tesseract (four-dimensional hypercube) have been explored. The minimum energy conformations and the different transition states of N,N′-dinaphthyl imidazol-2-ylidenes and imidazolin-2-ylidenes have been calculated. The available experimental results were conveniently reproduced. The dimerization of carbenes to enetetramines has also been calculated.

Graphical abstract

Keywords

Carbenes Atropisomers Density functional calculations 

Notes

Acknowledgments

This work was supported by the Ministerio de Ciencia e Innovación (Project No. CTQ2009-13129-C02-02) and Comunidad Autónoma de Madrid (Project MADRISOLAR, ref. S-0505/PPQ/0225). The authors thank the CTI (CSIC) for allocation of computer time.

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Copyright information

© Springer Science+Business Media, LLC 2011

Authors and Affiliations

  1. 1.Instituto de Química MédicaCSICMadridSpain

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