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Proton Affinity and Protonation Sites of Aniline. Energetic Behavior and Density Functional Reactivity Indices

✍ Scribed by Russo, Nino; Toscano, Marirosa; Grand, André; Mineva, Tzonka

Book ID
126461434
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
67 KB
Volume
104
Category
Article
ISSN
1089-5639

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Density functional computations of proton affinity and gas-phase basicity of proline
✍ T. Marino; N. Russo; E. Tocci; M. Toscano 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 211 KB

## Abstract An Erratum has been published for this article in Journal of Mass Spectrometry 37(2) 2002, 232. The proton affinity and gas‐phase basicity of proline were evaluated by using density functional theory coupling the B3‐LYP hybrid functional with the extended 6–311++G\*\* basis set. __Cis_