Large Proton‐Affinity Enhancements Triggered by Noncovalent Interactions. Issue 8 (16th January 2018)

• Record Type: Journal Article
• Authors: Martín‐Fernández, Carlos; Montero‐Campillo, M. Merced; Alkorta, Ibon; Yáñez, Manuel; Mó, Otilia; Elguero, José
• Is Part Of: Chemistry. Volume 24:Issue 8(2018)
• Page Start: 1971
• Page End: 1977
• Publication Date: 2018-01-16
• Subjects: basicity -- density functional calculations -- hydroxyl compounds -- noncovalent interactions -- proton affinity; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201705047
• Languages: English
• ISSNs: 0947-6539

Abstract

Abstract : High affinity : The proton affinity (PA) of the OH group of YH x OH compounds is always increased by noncovalent interaction (NCI) with a Lewis base (LB; see figure). This PA enhancement depends on the type of NCI. Weak NCIs can give rise to PA enhancements equal to or even larger than strong NCIs. The binding energies of protonated species play a major role in the case of sigma‐hole interactions.