Electronic structure of hydantoin studied by He I photoelectron spectroscopy and MNDO quantum—chemical calculations
✍ Scribed by Tomáš Vondráḱ; Carla Cauletti
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 324 KB
- Volume
- 44
- Category
- Article
- ISSN
- 1386-1425
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📜 SIMILAR VOLUMES
## Abstract ^35^Cl NQR spectra of substituted phenylisoxazoles and isoxazolines were analysed. For certain molecules the atom charges and orbital populations were calculated with the MINDO/3 method. It was proved that a chlorine atom at position 4 on an isoxazole ring transmits the influence from t
## Abstract The PE spectra of the 4,5‐dihydro‐3__H__‐pyrazoles 1, 2, of 2,5‐dihydro‐1,3,4‐oxadiazole 3, and 2,5‐dihydro‐1,3,4‐thiadiazole 4 have been recorded. Based on HAM/3, MNDO, AM1, and PM3 calculations, the ionization potentials have been assigned to molecular orbitals. The gas‐phase thermoly