An experimental and theoretical investigation of the molecular and electronic structure of 2-amino-4-chloro-6-pyrazolyl-[1,3,5]triazine, forming supramolecular linear tapes in the solid state

Casarin, M.; Garau, F.; Monari, M.; Pandolfo, L.; Pettinari, Claudio; Venzo, A.

doi:10.1039/B711136C

The new derivative 2-amino-4-chloro-6-pyrazolyl-[1,3,5]triazine, 1, prepared by reaction of 2-amino-4,6-dichloro-[1,3,5]triazine with an excess of pyrazole, has been characterized by 1H, 13C and 15N NMR measurements and single crystal XRD structural determination. The non-equivalence of the NH2 hydrogens evidences the iminium character of this moiety. Compound 1, exploiting strong H-bonds, self-assembles generating supramolecular linear tapes. Theoretical calculations are in good agreement with experimental solid state and solution data. Electronic properties of 1 (lowest lying excitation energies and corresponding oscillator strength) have also been determined by time dependent DFT at the PBE level.

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Titolo:	An experimental and theoretical investigation of the molecular and electronic structure of 2-amino-4-chloro-6-pyrazolyl-[1,3,5]triazine, forming supramolecular linear tapes in the solid state
Autori:	CASARIN M. GARAU F. MONARI M. PANDOLFO L. PETTINARI, Claudio VENZO A. mostra contributor esterni nascondi contributor esterni
Data di pubblicazione:	2008
Rivista:	NEW JOURNAL OF CHEMISTRY
Abstract:	The new derivative 2-amino-4-chloro-6-pyrazolyl-[1,3,5]triazine, 1, prepared by reaction of 2-amino-4,6-dichloro-[1,3,5]triazine with an excess of pyrazole, has been characterized by 1H, 13C and 15N NMR measurements and single crystal XRD structural determination. The non-equivalence of the NH2 hydrogens evidences the iminium character of this moiety. Compound 1, exploiting strong H-bonds, self-assembles generating supramolecular linear tapes. Theoretical calculations are in good agreement with experimental solid state and solution data. Electronic properties of 1 (lowest lying excitation energies and corresponding oscillator strength) have also been determined by time dependent DFT at the PBE level.
Handle:	http://hdl.handle.net/11581/112342
Appare nelle tipologie:	Articolo

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