Abstract
The first four bands in the gas-phase spectra of amides, carboxylic acids, and acyl fluorides are thought to be n → π*, n → 3s Rydberg, π → π*, and n → 3p Rydberg excitations. That the second and fourth bands are Rydberg, whereas the first and third are valence shell is demonstrated in a comparison of gas-phase and condensed-phase absorption and circular dichroism spectra. All-electron, SCF Gaussian orbital calculations are also presented which qualitatively explain the trends in the spectra of HCOX molecules, and predict several quantities of interest, such as upper-state dipole moments and magnetic transition moments, which have not been measured as yet.
Keywords
Rydberg formulaChemistrySpectral lineRydberg stateDipoleRydberg atomAbsorption spectroscopyGround stateValence electronValence (chemistry)Atomic physicsMoleculeMolecular electronic transitionElectronPhysicsIonOrganic chemistryIonization
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Publication Info
- Year
- 1968
- Type
- article
- Volume
- 49
- Issue
- 11
- Pages
- 5007-5018
- Citations
- 191
- Access
- Closed
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Cite This
Harold Basch,
M. B. Robin,
N. A. Kuebler
(1968).
Electronic Spectra of Isoelectronic Amides, Acids, and Acyl Fluorides.
The Journal of Chemical Physics
, 49
(11)
, 5007-5018.
https://doi.org/10.1063/1.1669992
Identifiers
- DOI
- 10.1063/1.1669992