Molecular orbitals of the oxocarbons (CO) n, n = 2-6. Why does (CO) 4 have a triplet ground state?

Journal of the American Chemical Society

Volumn 134, Issue 24, 2012, Pages 10259-10270

  Bao, Xiaoguang ^a   Zhou, Xin ^a   Flener Lovitt, Charity ^a   Venkatraman, Amruth ^a   Hrovat, David A ^a   Gleiter, Rolf ^b   Hoffmann, Roald ^c   Borden, Weston Thatcher ^a  

^a UNIVERSITY OF NORTH TEXAS   (United States)

^b UNIVERSITY OF HEIDELBERG   (Germany)

^c Baker Laboratory ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIBONDING; CO MOLECULE; LONE PAIR; ORBITALS; SINGLET GROUND STATE;

BUTANE; MOLECULAR ORBITALS; MOLECULES;

GROUND STATE;

CARBON; OXOCARBON; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL BINDING; CHEMICAL STRUCTURE; MOLECULAR INTERACTION; MOLECULE;

EID: 84862553980     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja3034087     Document Type: Article

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