title: Communication: vibrational study of a benzyl carbanion: deprotonated 2,4-dinitrotoluene.
abstract: The bare deprotonated 2,4-dinitrotoluene [DNT-H](-) anion, formed by electrospray ionization and trapped in a Paul ion-trap, has been investigated by IR multiple photon dissociation (IRMPD) spectroscopy and quantum chemical calculations at the B3LYP∕6-311++G** level. IRMPD spectra were recorded in the 950-1800 cm(-1) fingerprint range and interpreted by comparison with the calculated IR absorption spectra for different low-lying isomers. The sampled [DNT-H](-) species is found to involve deprotonation at the methyl group, yielding a benzyl carbanion 1', previously described as an amine complex in solution and here characterized by vibrational spectroscopy as an unperturbed gaseous species. Anion 1' is the most stable species among [DNT-H](-) isomers.
authors.affiliation: Dipartimento di Chimica e Tecnologie del Farmaco, Università di Roma La Sapienza, P. le A. Moro 5, I-00185 Roma, Italy. mariaelisa.crestoni@uniroma1.it
authors.forename: Maria Elisa
authors.initials: ME
authors.lastname: Crestoni
authors.forename: Barbara
authors.initials: B
authors.lastname: Chiavarino
authors.forename: Vincent
authors.initials: V
authors.lastname: Steinmetz
authors.forename: Simonetta
authors.initials: S
authors.lastname: Fornarini
mesh_terms: D000838:Anions / Q000737:chemistry; D004136:Dinitrobenzenes / Q000737:chemistry*; D011522:Protons; D011789:Quantum Theory; D014732:Vibration
chemical_list: D000838:Anions; D004136:Dinitrobenzenes; D011522:Protons; C016403:2,4-dinitrotoluene