Decamethylytterbocene complexes of bipyridines and diazabutadienes: Multiconfigurational ground states and open-shell singlet formation

Journal of the American Chemical Society

Volumn 131, Issue 18, 2009, Pages 6480-6491

  Booth, Corwin H ^a   Walter, Marc D ^a,b   Kazhdan, Daniel ^a,b   Hu, Yung Jin ^b,c   Lukens, Wayne W ^a   Bauer, Eric D ^d   Maron, Laurent ^e   Eisenstein, Odile ^e   Andersen, Richard A ^a,b  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c LOS ALAMOS NATIONAL LABORATORY   (United States)

^d INSA   (France)

^e UNIVERSITÉ DE MONTPELLIER   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BIPYRIDINES; CAS-SCF; CHEMICAL BONDINGS; CLOSED SHELLS; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELEMENT CHEMISTRY; GROUND STATE WAVEFUNCTIONS; INTERMEDIATE VALENCE; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MAGNETIC INTERACTIONS; OPEN-SHELL; ORBITAL OCCUPANCY; ORGANOLANTHANIDE COMPLEXES; STRUCTURAL MEASUREMENTS; TEMPERATURE DEPENDENCE;

ABSORPTION SPECTROSCOPY; CHEMICAL BONDS; CHEMICAL ELEMENTS; DENSITY FUNCTIONAL THEORY; DYES; GROUND STATE; MAGNETIC SUSCEPTIBILITY; MAGNETISM; MOLECULAR ORBITALS; SHELLS (STRUCTURES); WAVE FUNCTIONS;

YTTERBIUM;

1,3 BUTADIENE DERIVATIVE; BIPYRIDINE DERIVATIVE; DECAMETHYLYTTERBOCENE COMPLEX; DIAZABUTADIENE; UNCLASSIFIED DRUG; YTTERBIUM;

ANALYTIC METHOD; ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; COMPLETE ACTIVE SPACE SELF CONSISTENT FIELD; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; MAGNETISM; PHASE TRANSITION; SOLID STATE; TEMPERATURE DEPENDENCE; XANES SPECTROSCOPY;

EID: 69949122066     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja809624w     Document Type: Article

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