ピラゾール⋯CO2錯体の回転スペクトルと理論計算:テトレル結合と水素結合相互作用
Susana Blanco1, Juan Carlos López1, Arturo Alcorta-Sánchez2
1Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, IU CINQUIMA, Universidad de Valladolid, 47011 Valladolid, Spain.
Abstract:
The complex between pyrazole and carbon dioxide has been generated in a supersonic jet and characterized using Fourier transform microwave spectroscopy and state of the art CCSD(T) theoretical calculations. The complex presents a planar configuration showing a simultaneous N⋯C=O n → π* tetrel bond and a NH⋯O hydrogen bond. The TS internal rotation barrier that interconverts the oxygen atoms of CO2 has been calculated to be 10 kJ mol-1 at the CCSD(T) level. The electronic characteristics of the minimum and TS have been analyzed. Machine learning methods have been applied to predict the potential energy surface of the pyrazole⋯carbon dioxide complex.
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