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Proton affinities of azoles: experimental and theoretical studies

✍ Scribed by Meot-Ner, Michael; Liebman, Joel F.; Del Bene, Janet E.

Book ID
120033487
Publisher
American Chemical Society
Year
1986
Tongue
English
Weight
755 KB
Volume
51
Category
Article
ISSN
0022-3263

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Theoretical calculations of proton affin
Theoretical calculations of proton affinities in phenol
✍ M. Eckert-MaksiΔ‡; M. Klessinger; Z.B. MaksiΔ‡ πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 445 KB

It is shown that a relatively simple MP2 (fc)/6-31G\*\*//HF/6-31 G\* model is capable of providing a quantitative description of protonation in phenol. The use of the 6-31G\*\* basis set in the single-point MP2 calculation is crucial in this respect. The zeropoint energy (ZPE) contribution to the pr