These authors contributed equally to this work.
Theoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules†
Article first published online: 24 JUL 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 113, Issue 2, pages 125–129, 15 January 2013
How to Cite
Hatakeyama, M., Mashiko, T., Hazama, H., Awazu, K. and Tachikawa, M. (2013), Theoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules. Int. J. Quantum Chem., 113: 125–129. doi: 10.1002/qua.24296
- Issue published online: 4 DEC 2012
- Article first published online: 24 JUL 2012
- Manuscript Revised: 3 JUL 2012
- Manuscript Received: 30 MAR 2012
- Ministry of Education, Culture, Sports, Science and Technology (Grant-in-Aid for Scientific Research and for the Priority Area)
- matrix-assisted laser desorption/ionization by infrared laser;
- density functional theory;
- electron-correlated second-order Møller–Plesset calculation;
- IR absorption spectra of solid structure and isolated molecule;
- vibrational modes
To investigate the correlation between the wavelength dependence of ionization threshold fluence of target molecule in matrix-assisted laser desorption/ionization by infrared (IR) laser and the IR absorption spectrum of matrix molecule, we have analyzed the IR absorption spectra of four matrix molecules using density functional theory and correlated ab initio molecular orbital method. The calculated IR absorption spectra of the isolated molecules showed more qualitative correlation with the wavelength dependence of ionization threshold fluence than those of the solid state structures. We can consider that a portion of matrix molecules lost the ordered crystal structure and that the transition to the diluted or isolated state occurred at the early process of IR laser irradiation. © 2012 Wiley Periodicals, Inc.