Gas-Phase Synthesis and Reactivity of Lithium Acetylide Ion, LiCC−

✍ Scribed by Matthew M. Meyer; Bun Chan; Leo Radom; Steven R. Kass

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 337 KB
• Volume: 122
• Category: Article
• ISSN: 0044-8249
• DOI: 10.1002/ange.201001485

✦ Synopsis

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 resulting energies are reported as enthalpies at 298 K where small vibrational frequencies contributing more than 0.5 RT to the thermal energy were replaced by 0.30 kcal mol À1 . Selected Cartesian coordinates and energies are provided in the Supporting Information.