Infrared multiple photon dissociation (IRMPD) spectroscopy of oxazine dyes

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Author(s) Nieckarz, Robert J., Oomens, Jos, Berden, Giel, Sagulenko, Pavel, Zenobi, Renato
Publication Type Journal Items, Publication Status: Published
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Title Infrared multiple photon dissociation (IRMPD) spectroscopy of oxazine dyes
Author(s) Nieckarz, Robert J.
Oomens, Jos
Berden, Giel
Sagulenko, Pavel
Zenobi, Renato
Journal or Series Title Physical chemistry, chemical physics
Volume Number 15
Issue Number 14
Start Page 5049
End Page 5056
ISSN 1463-9076
Publisher Royal Society of Chemistry
Publication Place Cambridge
Publication Date 2013
Abstract The structure and energetic properties of four common oxazine dyes, Nile red, Nile blue A, Cresyl violet, and Brilliant cresyl blue, have been probed using a combination of infrared multiple-photon dissociation (IRMPD) spectroscopy and quantum chemical calculations. IRMPD spectra of the protonated dyes, as generated from an electrospray ionization (ESI) source, were collected in the range of 900-1800 cm(-1). Vibrational band assignments related to carbonyl and substituted-amine stretches were established from a comparison of the experimental spectra of these related systems as well as from a comparison with spectra generated by density functional theory (DFT) calculations. For Nile red, the thermochemical landscape for protonation at different basic sites was probed using DFT; comparison of IRMPD and calculated IR spectra reveals the site of protonation to be at the carbonyl oxygen. The structural information obtained here in the gas phase pertaining to these important fluorophores is anticipated to provide further insight into their associated intrinsic fluorescent properties in solution.
DOI 10.1039/C3CP00158J
Additional Notes Received 24 June 2012, Accepted 6 February 2013, First published on the web 6 February 2013
Document Type Article
Publication Status Published
Language English
Assigned Organisational Unit(s) 03430
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NEBIS System Number 002005974
Source Database ID WOS-000316007900025
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  author = "Nieckarz, Robert J. and Oomens, Jos and Berden, Giel and Sagulenko, Pavel and Zenobi, Renato",
  title = "{I}nfrared multiple photon dissociation ({I}{R}{M}{P}{D}) spectroscopy of oxazine dyes",
  journal = "Physical chemistry, chemical physics",
  year = 2013,
  volume = "15",
  number = "14",
  pages = "5049--5056",

E-Citations record created: Mon, 08 Apr 2013, 06:18:13 CET