Title of article :
Tautomerism of hydroxychromenopyrazoles
Author/Authors :
Laura Hernandez-Folgado، نويسنده , , Laura and Cumella، نويسنده , , José Marيa and Morales، نويسنده , , Paula and Alkorta، نويسنده , , Ibon and Elguero، نويسنده , , José and Jagerovic، نويسنده , , Nadine، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2012
Abstract :
Annular tautomerism (OH⋯N and/or NH⋯O) of hydroxychromenopyrazoles was studied by NMR-spectroscopy and B3LYP/6-311++G(d,p) theoretical calculations. The experimental chemical shifts of 4,4-dimethyl-7-pentyl-2,4-dihydrochromeno[4,3-c]pyrazol-9-ol have been compared with absolute shieldings calculations performed using the GIAO approximation. This study shows that the title compound exists mainly as an OH⋯N tautomer in solution.
Keywords :
Hydroxychromenopyrazole , molecular structure , NMR spectroscopy , B3LYP/6-311++G(d , p) calculations , GIAO
Journal title :
Journal of Molecular Structure
Journal title :
Journal of Molecular Structure
