Structure of Ammonia Trimethylalane (Me3Al-NH3): Microwave Spectroscopy, X-ray Powder Diffraction, and ab Initio Calculations
作者： Jens Müller , Uwe Ruschewitz , Oliver Indris , Holger Hartwig , Wolfgang Stahl
DOI: 10.1021/JA9830389
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摘要: The structural parameters of the ground-state geometry Me3Al-NH3 calculated by various ab initio methods (HF, B3LYP, and MP2) are presented. For two isotopomers Me3Al-14NH3 Me3Al-15NH3, rotational transitions J = 1 ← 0 2 were investigated Fourier transform microwave spectroscopy (4−12 GHz). All showed a complicated hyperfine structure consisting large number lines, so that only partial assignment experimental data was possible. best fit achieved for transition 15N-marked sample (Me3Al-15NH3), which 17 42 observed components could be assigned assuming symmetric top with one quadrupole nucleus (27Al) three internal methyl group rotors. combination at MP2(fc)/6-311G(2d,2p) level resulted in an Al−N bond length 2.066(1) A as estimate value. These results compared those well-known isomer ...
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