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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 32, Number 3
BKCSDE 32(3)
March 20, 2011 

Theoretical Study of Phosphoryl Transfer Reactions
In Suk Han, Chan Kyung Kim*, Hai Whang Lee*
Aminolysis, Phosphoryl transfer Reaction, MO theoretical study, Frontside attack
The energetics and transition state (TS) structures of the reactions of six substrates, R<SUB>1</SUB>R<SUB>2</SUB>P(=O or S)Cl-type<BR>where R<SUB>1</SUB> = R<SUB>2</SUB> = Me and/or MeO, with ammonia in acetonitrile are theoretically investigated at the level of<BR>CPCM-MP2/6-31+G(d) and CPCM-MP2/6-311+G(3df,2p). The degrees of distortion of TS from the ideal<BR>trigonal bipyramidal pentacoordinate, Δδ<SUB>≠b</SUB> for a backside and Δδ<SUB>≠f</SUB> for a frontside attack, are calculated. The<BR>results of calculation suggest that the feasibility of a frontside attack for P=S is greater than that for P=O system<BR>when the two ligands, R<SUB>1</SUB> and R<SUB>2</SUB>, becomes larger. The experimental and calculated results of anilinolyses of<BR>R<SUB>1</SUB>R<SUB>2</SUB>P(=O or S)Cl-type show the consistent tendencies.
889 - 893
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