AM1 calculations of the proton affinity of azoles
โ Scribed by Valery K. Turchaninov; Sergei V. Yeroshchenko
- Book ID
- 113257731
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 309 KB
- Volume
- 253
- Category
- Article
- ISSN
- 0166-1280
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๐ SIMILAR VOLUMES
A large set of charged species arising mainly from protonation or deprotonation of hydrocarbons, alcohols, ethers, carboxylic acids, amines, imines, and nitriles has been studied by means of the semiempirical self-consistent-field (SCF) molecular orbital (MO) MNDO method. From the calculated heats o
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