Issue 4, 2014

Determination of precise pyrimidine cationic structure by vacuum ultraviolet mass-analyzed threshold ionization spectroscopy

Abstract

The vibrational spectrum of a pyrimidine cation in the ground electronic state was obtained using vacuum ultraviolet mass-analyzed threshold ionization (VUV-MATI) spectroscopy. Accurate ionization energy of pyrimidine was determined from the 0–0 band position in the VUV-MATI spectrum and was measured by varying the PFI field to the zero field limit, which is 75 258 ± 7 cm−1 (9.3308 eV). The spectrum displayed a large number of vibrational peaks, which could be nearly completely assigned through Franck–Condon analysis performed with variations of geometrical parameters at the B3LYP/cc-pVTZ level. Based on the excellent agreement between experimental and calculated results, the definite geometry of the pyrimidine cation in the ground electronic state was determined to be a planar structure with C2v symmetry with a decreased N–N distance in the ring.

Graphical abstract: Determination of precise pyrimidine cationic structure by vacuum ultraviolet mass-analyzed threshold ionization spectroscopy

Article information

Article type
Paper
Submitted
19 Aug 2013
Accepted
14 Nov 2013
First published
15 Nov 2013

Phys. Chem. Chem. Phys., 2014,16, 1590-1596

Determination of precise pyrimidine cationic structure by vacuum ultraviolet mass-analyzed threshold ionization spectroscopy

J. H. Kim, J. H. Lee, H. Hwang, H. L. Kim and C. H. Kwon, Phys. Chem. Chem. Phys., 2014, 16, 1590 DOI: 10.1039/C3CP53521E

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