Geometry of an Isolated Dimer of Imidazole Characterised by Rotational Spectroscopy and Ab Initio Calculations
作者： John C. Mullaney , Daniel P. Zaleski , David P. Tew , Nicholas R. Walker , Anthony C. Legon
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摘要: An isolated, gas-phase dimer of imidazole is generated through laser vaporisation a solid rod containing 1:1 mixture and copper in the presence an argon buffer gas undergoing supersonic expansion. The complex characterised broadband rotational spectroscopy shown to have twisted, hydrogen-bonded geometry. Calculations at CCSD(T)(F12*)/cc-pVDZ-F12 level theory confirm this be lowest-energy conformer dimer. distance between respective centres mass monomer subunits determined 5.2751(1) A, twist angle γ describing rotation one with respect other about line connecting monomers 87.9(4)°. Four out six intermolecular parameters model geometry are precisely from experimental constants consistent results calculated ab initio.
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