Infrared spectrum of a protonated fluorescence dye: Acridine orange
作者： Anita Lagutschenkov , Otto Dopfer
DOI: 10.1016/J.JMS.2011.03.024
关键词: Analytical chemistry 、 Infrared spectroscopy 、 Photodissociation 、 Fourier transform ion cyclotron resonance 、 Infrared multiphoton dissociation 、 Materials science 、 Atomic physics 、 Protonation 、 Infrared 、 Mass spectrometry 、 Spectroscopy
摘要: Abstract The infrared (IR) spectrum of protonated acridine orange (AOH+) has been measured in the fingerprint range (600–1740 cm−1) by means IR multiple photon dissociation (IRMPD) spectroscopy. IRMPD mass-selected AOH+ ions was recorded a Fourier transform ion cyclotron resonance mass spectrometer equipped with an electrospray ionization source using free electron laser. Quantum chemical calculations at B3LYP and RI-MP2 levels theory cc-pVDZ basis set were employed to guide isomer vibrational assignment spectrum. Protonation nitrogen atom central ring (N10) predicted be far most stable protonation site. Good agreement is observed between linear absorption N10 calculated level. exhibits 14 bands spectral investigated, which are assigned individual normal modes N10. fragmentation process upon activation ground electronic state analyzed some detail, revealing that elimination CH4 thermodynamically favored over loss CH3NCH2. effects on geometric structure revealed comparison neutral AO. Astrophysical implications briefly discussed context unidentified emission bands.
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