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- Title
Assignments and forms of stretching vibrations of 1,4-naphthoquinone carbonyl groups.
- Authors
Glazunov, V.; Berdyshev, D.
- Abstract
Absorption bands in infrared spectra of 1,4-naphthoquinone and its derivatives were assigned based on calculations of normal mode frequencies in the gas phase by a B3LYP/cc-pVTZ method taking into account the influence of cyclohexane. It was shown that the stretching vibrations of the carbonyl groups were coupled only in molecules of unsubstituted 1,4-naphthoquinone and its symmetric 2,3-substituted derivatives.
- Subjects
VIBRATION (Mechanics); NAPHTHOQUINONE; CARBONYL group; ABSORPTION; INFRARED spectra; NUMERICAL calculations; GAS phase reactions; DENSITY functionals
- Publication
Journal of Applied Spectroscopy, 2012, Vol 79, Issue 5, p675
- ISSN
0021-9037
- Publication type
Article
- DOI
10.1007/s10812-012-9657-4