Possible origin of the skin sensitization potential of isoeugenol and related compounds : (I) Preliminary studies of potential reaction mechanisms

A comprehensive theoretical study on the

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

✍ Yi Ren; San-Yan Chu 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 244 KB

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 a