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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 

 
Title
A Comparative Study of the DFT and MP2 Methods on Molecular Structure of Diphosphadithiatetrazocine
Author
Gyusung Chung, Duckhwan Lee*
Keywords
Abstract
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.
Page
300 - 304
Full Text
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