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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 21, Number 3
BKCSDE 21(3)
March 20, 2000 

A Comparative Study of the DFT and MP2 Methods on Molecular Structure of Diphosphadithiatetrazocine
Gyusung Chung, Duckhwan Lee*
The B3LYP method based on the density functional theory (DFT) is shown to be much better than the ab initio MP2 method for structural determination of diphosphadithiatetrazocine systems having transannular S---S bonding. The presence of bonding between the two sulfur atoms across the cyclic ring is theoretically con-firmed in the case of the neutral diphosphadithiatetrazocine. The S---S bonding disappears in the ionized spe-cies. The planarity of the dicationic heterocyclic ring system turns out to be closely associated with the π-elec-tron delocalization over the entire ring as well as the N-S-N bonds, which become stiffened upon ionization. In the case of dianionic species, the chair-boat and chair conformers are nearly degenerate and far more stable than the crown conformer.
300 - 304
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