H. Møllendal, S. Gundersen, M. Tafipolsky
Mar 16, 1998
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Journal
Journal of Molecular Structure
Abstract
The molecular structure of gaseous 4-chlorobenzaldehyde 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 HF6-311G∗∗ level of theory. The plannar 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 estimated total errors (in parentheses) are: (CC)mean = 1.398(1) A, CCl = 1.734(3) A, CC( O) = 1.482(10) A, C O = 1.216(5) A,