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- Title
Electronic structure of guanidine and its derivatives from X-ray photoelectron spectroscopy and density functional theory studies.
- Authors
Korochentsev, V.; Os'mushko, I.; Lvov, I.; Komissarov, A.; Dotsenko, A.; Sedakova, T.; Mirochnik, A.; Vovna, V.
- Abstract
Electronic structure of guanidine, diphenylguanidine, their protonated forms, and guanidinium chloride have been studied by X-ray photoelectron spectroscopy and quantum-chemical modeling. From the derived geometry parameters and electronic structure, the effect of protonation on localization of the electron density has been revealed. The lines in the valence region of the X-ray photoelectron spectra have been assigned.
- Subjects
GUANIDINE derivatives; X-ray photoelectron spectroscopy; DENSITY functionals; ELECTRONIC structure; QUANTUM chemistry; PROTON transfer reactions
- Publication
Russian Journal of General Chemistry, 2014, Vol 84, Issue 1, p25
- ISSN
1070-3632
- Publication type
Article
- DOI
10.1134/S1070363214010071