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• W4387665721 abstract "Negative ion photoelectron spectra at 20 K along with ab initio [CCSD(T)] and M06-2X density functional theory calculations are reported for a series of six basic and nucleophilic pyridine derivatives with an anionic substituent [i.e., 3- and 4-PyrBX3-, where X = F, 4-t-BuC6H4, 4-MeOC6H4, and 3,5-(MeO)2C6H3]. Vertical detachment energies (VDEs) of these charge-activated reagents span from 4.50-5.85 eV and are well reproduced by M06-2X/aug-cc-pVTZ and CCSD(T)/maug-cc-pVTZ computations. Surprisingly, the VDEs are found to correlate with the SN2 reactivity of the PPh4+ salts of the substituted pyridine anions with 1-iodooctane in dichloromethane. This provides an experimental measure of the nucleophilicity of these charge-activated anions, which represent a new class of chemical reagent." @default.
• W4387665721 created "2023-10-17" @default.
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• W4387665721 date "2023-10-16" @default.
• W4387665721 modified "2023-10-18" @default.
• W4387665721 title "Anion-Activated Bases and Nucleophiles Characterized by Photoelectron Spectroscopy" @default.
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• W4387665721 doi "https://doi.org/10.1021/acs.jpca.3c04479" @default.
• W4387665721 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37844075" @default.
• W4387665721 hasPublicationYear "2023" @default.
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