Exploration of the π-electronic structure of singlet, triplet, and quintet states of fulvenes and fulvalenes using the electron localization function

Journal of Physical Chemistry A

Volumn 116, Issue 20, 2012, Pages 5008-5017

  Dahlstrand, Christian ^a   Rosenberg, Martin ^b   Kilså, Kristine ^b,c   Ottosson, Henrik ^a  

^a UPPSALA UNIVERSITY   (Sweden)

^b UNIVERSITY OF COPENHAGEN   (Denmark)

^c SWEDISH UNIVERSITY OF AGRICULTURAL SCIENCES   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYNYLS; AROMATICITIES; AROMATICITY INDICES; ATOMIC ORBITAL; BENZENE RING; CLOSED SHELLS; ELECTRON LOCALIZATION FUNCTION; ELECTRONIC GROUND STATE; EXCITED TRIPLET STATE; HARMONIC OSCILLATOR MODEL OF AROMATICITY; PARENT COMPOUNDS; QUINTET STATE; SINGLET GROUND STATE; STRUCTURE-BASED; TRIPLET STATE; TWISTED CONFORMATION;

AROMATIZATION; BENZENE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; EXCITED STATES; GROUND STATE; OSCILLATORS (MECHANICAL); QUANTUM CHEMISTRY;

ELECTRONS;

EID: 84861499912     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3032397     Document Type: Article

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