S. Samdal, T. G. Strand, M. Tafipolsky
Nov 3, 1997
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Journal
Journal of Molecular Structure
Abstract
Abstract The molecular structure of gaseous 4-fluorobenzaldehyde has been determined by a joint analysis of gas electron diffraction data, rotational constants from microwave spectroscopy, and constrained by results from ab initio calculations. The ab initio calculations have been performed at the HF 6-311 G ∗∗ and MP 2 6-31 G ∗ levels of theory. The planar Cs symmetry structure was found to be the only stable conformation. The torsion of the formyl group has been treated as a large-amplitude motion. The most important structure parameters (rg) from the joint analysis with estimates of 2σ (in parentheses) were: ( CC ) mean = 1.397(1) A , CF = 1.331(7) A , CC (= O ) = 1.488(7) A , CO = 1.195(5) A ,