The protonation of acetylene and ethylene (yielding the vinyl aqueous basicities afforded the hydration energies of the protonated bases. It was found that the aqueous protonation of and ethyl cation, respectively) was investigated computationally by ab initio calculations [B3LYP/6-31G(d,p)], in the
Quantum-chemical study of radical ions and molecules incorporating the solvent effect comment on the method of incorporation of the solvent effect
✍ Scribed by S. Miertuš; O. Kyseľ
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 199 KB
- Volume
- 65
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The re3son.s for the necessity of n moditir;ltion of Germer's method for incorporating the solrent effect into the haniltonhn arc ertplJined_ The rolvation st,!blliz.nion of the systrms F-, HF, L? and N_Ndimethylfornumide is calculated.
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