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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 29, Number 12
BKCSDE 29(12)
December 20, 2008 

 
Title
Molecular Structures of 2,2-Bipyridine and Its Anion Radical: Multiconfiguration-SCF Calculations
Author
Gyusung Chung*, Duckhwan Lee
Keywords
2,2-Bipyridine, MCSCF, Open-shell, Triplet state, Doublet state
Abstract
The electronic structures and conformational behaviors of the neutral and anionic 2,2-bipyridine species are investigated with the muticonfiguration-SCF (MCSCF) method. The MCSCF calculations show that the lowest triplet states of neutral molecule and the doublet state of anionic species have the local minimum structures corresponding to the cis and trans forms. The MCQDPT2 calculation predicts that the lowest triplet state of the trans form lies 5.3 kcal/mol above the ground singlet state. The best level of theory predicts that the energy of the lowest doublet states of the anion trans and cis forms is 1.7 kcal/mol above the neutral singlet state.
Page
2419 - 2422
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