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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

Title	Theoretical Study of Phosphoryl Transfer Reactions
Author	In Suk Han, Chan Kyung Kim, Hai Whang Lee
Keywords	Aminolysis, Phosphoryl transfer Reaction, MO theoretical study, Frontside attack
Abstract	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.
Page	889 - 893
Full Text	PDF / Supporting Information

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