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✦   LIBER   ✦

A comprehensive theoretical study on the identity ion pair SN2 reactions of LiX with NH2X (X=F, Cl, Br and I), structure, mechanism and potential energy surface

✍ Scribed by Yi Ren; San-Yan Chu

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
244 KB
Volume
376
Category
Article
ISSN
0009-2614

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✦ Synopsis

Gas phase identity ion pair S N 2 reactions at nitrogen LiX + NH 2 X ! XNH 2 + LiX (X ¼ F, Cl, Br and I) are investigated at the G2M(+) level. Two reaction mechanisms, inversion and retention, are proposed. Results indicate the inversion mechanism is favorable for all halogens. Including Li in the anionic S N 2 model will raise the overall barriers for the LiX + NH 2 X (X ¼ F, Cl and Br) reactions and lower the overall barrier for the LiI + NH 2 I reaction. The stabilization energies for complexes XLiÁ Á ÁNH 2 X increase in the order: F < Cl < Br < I and show a good correlation with halogen electronegativities.

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