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A Theoretical Study of the Additivity of Proton Affinities in Aromatics: Polysubstituted Benzenes

✍ Scribed by Prof. Dr. Mirjana Eckert-Maksik; Prof. Dr. Martin Klessinger; Prof. Dr. Zvonimir B. Maksii


Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
730 KB
Volume
2
Category
Article
ISSN
0947-6539

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πŸ“œ SIMILAR VOLUMES


Additivity of the proton affinity of pol
✍ Zvonimir B. MaksiΔ‡; Mirjana Eckert-MaksiΔ‡; Martin Klessinger πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 363 KB

It is shown, by the MP2(fc)/6-31G \* \*//HF/6-31G\* + ZPE(HF/6-31G\*) theoretical model and concomitant use of homodesmic reactions, that the ipso proton affinities in polyfiuorinated benzenes follow a simple additivity rule. Performance of the latter is good, as evidenced by a low average absolute

Ring opening reaction of protonated poly
✍ Jan HruΕ‘Γ‘k πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 453 KB

The MNDO calculations of protonated polyfluoroknzenes [ Ph-F,] H+ indicate the possibility of a relatively free migration of the hydrogen proton with energy barriers of 125145 kJ mol-'. At a higher degree of substitution (n) the protonation of the ips0 carbon atom occupied by fluorine becomes energe

A theoretical study of internal conversi
✍ S. Rashev πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 389 KB

The internal conversion (IC) process has been studied and nonradiative lifetimes of the vibrational levels 1 s) = 6' 1" (n = 0, 1, 2, 3) of Si benzene have been estimated. The analysis was based on a direct count algorithm, yielding the vibrational level density effectively involved in the IC proces