Intramolecular noncovalent interactions in bis-imidazolium dications with short aliphatic spacers

Author:

Zarechnaya O. M1,Mikhailov V. A1

Affiliation:

1. L. M. Litvinenko Institute of Physical Organic and Coal Chemistry

Abstract

Stretched all-trans conformations were found preferable in computed structures of bis-imidazolium dications with short aliphatic (С1-С4) and hydroxyl substituted -СН2-СНОН-СН2- spacers. Maxima of molecular electrostatic potential were established near С2Н imidazolium and spacer hydrogens, for α,ω-alkenyl spacers, and close to hydroxyl hydrogen for hydroxypropane spacer. Sufficiently higher rotational barrier around С1-C2 bond in -СН2-СНОН-СН2- spacer compared with polymethylene is supported with intramolecular hydrogen bonds С-Н···О-Н between imidazolium hydrogens and hydroxyl oxygen.

Publisher

The Russian Academy of Sciences

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