Hindered cluster rotation and 45Sc hyperfine splitting constant in distonoid anion radical Sc3N@C80-, and spatial spin - charge separation as a general principle for anions of endohedral fullerenes with metal-localized lowest unoccupied molecular orbitals

Journal of the American Chemical Society

Volumn 130, Issue 52, 2008, Pages 17726-17742

  Popov, Alexey A ^a,b   Dunsch, Lothar ^b  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

^b IFW DRESDEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ANION RADICALS; ANIONIC STATE; ATOMIC CHARGE; BASIS SETS; CHARGE STATE; CLUSTER ROTATION; CLUSTERFULLERENES; DENSITY FUNCTIONAL; DFT CALCULATION; ENDOHEDRAL FULLERENE; ENDOHEDRAL METALLOFULLERENES; HYPERFINE; HYPERFINE SPLITTING; LOWEST ENERGY STRUCTURE; LOWEST UNOCCUPIED MOLECULAR ORBITAL; METAL ATOMS; NEUTRAL STATE; SPIN DENSITIES; SPIN SEPARATION; SPIN-CHARGE SEPARATION; SPIN-ORBIT CORRECTION; THEORETICAL APPROACH;

ATOMS; CARBIDES; CHEMICAL BONDS; ELECTRONIC STRUCTURE; FULLERENES; MOLECULAR ORBITALS; NEGATIVE IONS; NITRIDES; ROTATION; SPIN DYNAMICS; SULFUR COMPOUNDS;

SCANDIUM;

ANION; CARBIDE CLUSTERFULLERENE; DIMETALLOFULLERENE; FULLERENE DERIVATIVE; NITRIDE CLUSTERFULLERENE; SCANDIUM; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE;

EID: 67849097461     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja804226a     Document Type: Article

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