What is the nature of the long bond in the TCNE22- π-dimer?

Physical Chemistry Chemical Physics

Volumn 6, Issue 9, 2004, Pages 2008-2011

  Jung, Yousung ^a   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANION; DIMER; RADICAL; TETRACYANOETHYLENE;

ARTICLE; CHEMICAL BOND; CHEMICAL INTERACTION; ENERGY;

EID: 2942583138     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b403450c     Document Type: Article

References (22)

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7. -1, ref. 5.
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17. We note that, with counter-cations, spin symmetry broken density functional theory with B3LYP functional (UB3LYP) does not predict the dimer to be formed. The potential surface is purely repulsive. Use of UB3LYP (or another local density functional) is inappropriate to describe non-local dispersion phenomena, as discussed in ref. 15.
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19. We note that the existence of a stable dimer was predicted based on MP3 calculations in ref. 7, in which the authors used "1/R" correction to remove electrostatic repulsion for a dianion. There, over-binding was predicted.
20. -1.
21. In the MO picture, bond order = 1/2* (number of electrons in bonding orbitals - number of electrons in antibonding Orbitals).
22. 2- π-dimer.