Theoretical study of substituted PBPB dimers: Structural analysis, tetraradical character, and excited states

Journal of the American Chemical Society

Volumn 132, Issue 32, 2010, Pages 11314-11322

  Bell, Franziska ^a   Casanova, David ^b   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SPACES; CAS-SCF; COMPLETE ACTIVE SPACE; DELOCALIZATION ENERGY; ELECTRONIC EFFECTS; ENERGY DIFFERENCES; LOW-LYING EXCITED STATE; MAGNETIC COUPLING CONSTANTS; META ISOMERS; ORBITAL OCCUPATION; PERFECT PAIRINGS; PLANAR MOLECULES; SPIN-FLIP; SUBSTITUTED BENZENES; THEORETICAL STUDY; UNPAIRED ELECTRONS; WEAK INTERACTIONS;

BENZENE; ELECTRIC EXCITATION; ELECTRONIC STRUCTURE; EXCITED STATES; MAGNETIC COUPLINGS; OLIGOMERS; STRUCTURAL ANALYSIS;

ISOMERS;

BENZENE; BORIC ACID; CYCLOBUTANE DERIVATIVE; DIMER; PHOSPHONIC ACID DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; ELECTRON TRANSPORT; ELECTRONICS; ENERGY TRANSFER; GEOMETRY; ISOMER; MAGNETISM; SOLID STATE; STRUCTURE ANALYSIS;

EID: 77955589714     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja104772w     Document Type: Article

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