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Gas-Phase Synthesis and Reactivity of the Lithium Acetate Enolate Anion, −CH2CO2Li

✍ Scribed by Matthew M. Meyer; George N. Khairallah; Steven R. Kass; Richard A. J. O'Hair

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
315 KB
Volume
48
Category
Article
ISSN
0044-8249

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✦ Synopsis

Abstract

Aerial pingpong: The lithium acetate enolate anion, the prototypical lithium salt of an α‐deprotonated carboxylate, was prepared in the gas phase by electrospray ionization (ESI) and collision‐induced ionization (CID). Its structure, reactivity, and energetics are presented along with the results of high‐level computations.magnified image

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functional theory calculations were also carried out using B3-LYP [26] and M06-2X [27] along with the aug-cc-pVDZ and 6-31G(2df,p) basis sets, and subsequent single-point energies were computed at the CCSD(T), BD(T), [28] and CAS-AQCC [29] levels of theory with the aug-cc-pVQZ basis set. All of the