Anion-Activated Bases and Nucleophiles Characterized by Photoelectron Spectroscopy
Stephen H. Dempsey,
Wenjin Cao,
Xue-Bin Wang
et al.
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… Show more
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