Supporting Information for :
Bonding Conundrums in the C2 Molecule: A Valence Bond Study
Peifeng Su,† Jifang Wu,† Junjing Gu,† Wei Wu,∗† Sason Shaik,*‡and Philippe
C. Hiberty*ξ
The State Key Laboratory of Physical Chemistry of Solid Surfaces，Fujian Provincial Key
Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical
Engineering, Xiamen University, Xiamen, Fujian 361005, China, Institute of Chemistry and The Lise
Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University,
Jerusalem, 91904, Israel, and Laboratoire de Chimie Physique, Groupe de Chimie Théorique, CNRS
UMR 8000, Université de Paris-Sud, 91405, Orsay Cédex, France
∗
To whom correspondence should be addressed:
W.W.: E-mail: [email protected]. Tel: +86-5922182825. Fax: +86-5922184708.
S.S.: E-mail: [email protected]. Tel: +972-26585909. Fax: +972-26584680.
P.C.H.:E-mail: [email protected]. Tel: +33-0169156175. Fax: +33-0169154447.
†
Xiamen University.
‡
The Hebrew University.
ξ
Université de Paris-Sud.
S1
Fully Covalent
Monoionic
Dionic
Scheme S1. The VB structures for group 1.
S2
Fully Covalent
Monoionic
Dionic
S3
Scheme S2. The VB structures for group 2.
Fully Covalent
Monoionic
Dionic
Scheme S3. The VB structures for group 3.
S4
Group 4
Group 5
Group 6
Scheme S4. The VB structures for groups 4, 5 and 6.
S5
Fully Covalent
Monoionic
Dionic
Scheme S5. VB structures for group 7.
S6