Laser-induced fluorescence spectroscopy and structure of microsolvated molecular clusters. Part 2.—Laser-induced fluorescence spectroscopy of jet-cooled ethyl 4-aminobenzoate, methyl 4-aminobenzoate, 4-aminobenzonitrile and their dimethylamino and pyrrolidino derivatives

Abstract

An iterative band contour simulation strategy has been applied to the analysis of partially resolved rovibronic bands in the laser-induced fluorescence (LIF) spectra of a range of jet-cooled, substituted aromatic amines (4-dimethylaminobenzonitrile, ethyl 4-dimethylaminobenzoate, methyl 4-dimethylaminobenzoate, 4-aminobenzonitrile, ethyl 4-aminobenzoate, methyl 4-aminobenzoate, 4-pyrrolidinobenzonitrile, ethyl 4-pyrrolidinobenzoate and methyl 4-pyrrolidinobenzoate). A internally consistent set of structural parameters has been obtained which, by appeal to the predictions of molecular orbital and/or molecular mechanics calculations, provides an experimentally based set of molecular structures as well as the resolution and identification of alternative molecular conformers.