| Literature DB >> 9600097 |
Abstract
The major ion formed in Negative Ion Chemical Ionization Mass Spectrometry of Adenine, Guanine, Cytosine, Uracil and Thymine is the dehydrogenated anion. The CURES EC procedure for optimizing Austin Model-1 Multiconfigurational Configuration Interaction semi-empirical calculations is applied to the electron affinities of the corresponding dehydrogenated bases and N-H bond dissociation energies. These calculated values will be compared with literature values of the gas phase acidities of the purines and pyrimidines. The N-H bond dissociation energies are about 3.95 eV for Guanine, Adenine, and Thymine and 4.08 eV for Cytosine and Uracil. The electron affinities of the radicals are AMinH = 3.50 eV, GMinH = 3.46 eV, CMinH = 3.38 eV, UMinH = 3.48 eV, TMinH = 3.46 eV.Entities:
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Year: 1998 PMID: 9600097 DOI: 10.1006/bbrc.1998.8584
Source DB: PubMed Journal: Biochem Biophys Res Commun ISSN: 0006-291X Impact factor: 3.575