Varying Projection Quality of Good Local Electric Field Gradients of Monochlorobenzaldehydes.

ABSTRACT: Rotational spectroscopy is an excellent tool for structure determination, which can provide additional insights into local electronic structure by investigating the hyperfine pattern due to nuclear quadrupole coupling. Jet-cooled molecules are good experimental benchmark targets for electronic structure calculations, as they are free of environmental effects. We report the rotational spectra of 2-chlorobenzaldehyde, 3-chlorobenzaldehyde, and 4-chlorobenzaldehyde, including a complete experimental description of the nuclear quadrupole coupling constants, which were previously not experimentally determined. We identified two conformers for 3-chlorobenzaldehyde and one conformer each for 2-chlorobenzaldehyde and 4-chlorobenzaldehyde. Rigorous structure fitting of 4-chlorobenzaldehyde was perf

SUBMITTER: Dohmen R 

PROVIDER: S-EPMC11789141 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature