Ab inifio molecular orbital calculations with large, polarization basis sets and incorporating valence-electron correlation have been used to investigate the structure of the [COH,]' ion formed at threshold from fragmentation of dimethyl ether in the mass spectrometer. The results indicate that tbis
The generation of triplet methoxy cations
β Scribed by Peter C. Burgers; John L. Holmes
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 488 KB
- Volume
- 19
- Category
- Article
- ISSN
- 1076-5174
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Diene triplets in predominantly the s-cis conformation are formed efficiently by -back electron transfer to diene cation radicals in DMF and dichloromethane.
In accord wth quahtallve arguments based on Walsh dugrams. the equtibnum structure of the tnplet methyl atIon s found to be non-planner by ab mitio molecule orbiti theory. The mvcrs~on barrier is prcdlctcd to be 4 9 kdmol