Stable Small Gas-Phase Dianion C7H22−

✍ Scribed by Cong-Jie ZHANG; Jin-Xia LIANG; Ze-Xing CAO

• Book ID: 102095782
• Publisher: John Wiley and Sons
• Year: 2008
• Tongue: English
• Weight: 264 KB
• Volume: 26
• Category: Article
• ISSN: 0256-7660
• DOI: 10.1002/cjoc.200890048

✦ Synopsis

The geometries and vibrational frequencies of 2 7 2 C H -and 2 7 3

C H -dianions, as well as their corresponding anions were investigated theoretically using HF, MP2, CCSD and CISD methods. The lowest energy structures are 2 2 2 4 C C(H )C -and 2 2 2 C CHCHCHC -for 2 7 2 C H -and 2 7 3 C H -dianions, respectively. Analysis of possible detachment channels of the two structures indicates that the two isomers are stable with respect to fragmentation into two monoanions. However, the vertical and adiabatic detachment energies of the two structures show that 2 2 2 4 C C(H )C -is electronically stable, while 2 2 C CHCHCHC -is not. Keywords dianion, stability, structure 2 7 2 C H -and 2 7 3 C H -were achieved by Koopman's Theorem (KT) at the HF level, OVGF, ∆SCF, ∆MP2, ∆CISD and ∆CCSD approaches. The VDE and ADE were calculated according to the formulae in Ref. 18. A standard DZP basis set augmented with an additional s-and p-type function (denoted as DZP＋ 244