K.-M. Marstokk, A. Meijere, Karsten Wagner-Gillen
Oct 12, 1999
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Influential Citations
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Journal
Journal of Molecular Structure
Abstract
Abstract The microwave spectrum of 1-amino-1-ethynylcyclopropane has been investigated in the 19.0–62.0 GHz spectral region at about −30°C. One rotamer denoted Conformer I was assigned in this work. Conformer I has a symmetry plane (C s symmetry). Both the hydrogen atoms of the amino group are involved in intramolecular hydrogen bonds with the π-electrons of the triple bond. The dipole moment components and the total dipole moment are (in units of 10 −30 C m): μ a =1.353(22), μ b =1.502(9), μ c =0.0 (for symmetry reasons), and μ tot =2.022(79). Three vibrationally excited states belonging to three different normal modes were assigned and their frequencies determined by relative intensity measurements. The microwave work has been assisted by quantum chemical computations at the MP2/6-311++G ∗∗ (frozen core) and B3LYP/6-31G ∗ levels of theory.