The loss of H· from vinyl alcohol radical cations. Comparison of theory and experiment
✍ Scribed by Peter C. Burgers; Johan K. Terlouw; John L. Holmes
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 276 KB
- Volume
- 65
- Category
- Article
- ISSN
- 0168-1176
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Ab initio calculations at the G2 level of theory have been used to predict an energy difference between the mercaptomethyl (CHzSH+, 1) and thiomethoxy (CHrS+, 2) cations of 131 kJ mol-' in favour of 1. Reasons for the discrepancy with a recent experimental estimate of 163-172 kJ mol-' are explored.
## Abstract Cation‐radicals and dications corresponding to hydrogen atom adducts to N‐terminus‐protonated N~α~‐glycylphenylalanine amide (Gly‐Phe‐NH~2~) are studied by combined density functional theory and Møller‐Plesset perturbational computations (B3‐MP2) as models for electron‐capture dissociat