ab initio molecular orbital calculations
| Autor: | Antony J. Oaskell, Michael H. Palmer, M. S. Barber |
|---|---|
| Rok vydání: | 1972 |
| Předmět: |
Organic Chemistry
Ab initio Electronic structure Tautomer Molecular physics Analytical Chemistry Inorganic Chemistry chemistry.chemical_compound chemistry Ab initio quantum chemistry methods Computational chemistry Non-bonding orbital Molecular orbital Sydnone Spectroscopy Fragment molecular orbital |
| Zdroj: | Journal of Molecular Structure. 12:197-204 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/0022-2860(72)85033-6 |
| Popis: | A series of ab initio calculations of the electronic structures of 3-methyl sydnone and some related species is reported. A comparison of the orbital energies with experimental electron spectra are reported for the 3-methyl compound. The total difference between the, as yet unknown, tautomers 2H-1,2,3-oxadiazole-5-one and 5-hydroxy-1,2,3-oxadiazole is very small, and the latter may be the stable form. |
| Databáze: | OpenAIRE |
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