Details

Autor(en) / Beteiligte

• Wang, Yigui
• Sun, Changjun
• Deng, Conghao

Titel

Ab initio studies on reaction H2C=C(OH)Li+CH3 + (CH3 -)

Ist Teil von

• Science China. Chemistry, 1998-12, Vol.41 (6), p.587-595

Ort / Verlag

Heidelberg: Springer Nature B.V

Erscheinungsjahr

1998

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• The possible structures and isomerizations of H2C=C(OH)Li are studied theoretically by the gradient analytical method at RHF/6-31+G level. According to these results, reactions of H2C=C(OH)Li with CH3+ and CH3- are investigated thoroughly. When H2C=C(OH)Li reacts with CH3+, HzC=C(OH)Li firstly changes from structure1 to structure4, and then combines with CH3+. In this reaction, the configuration of central carbon is retained. When H2C=C(OH)Li reacts with CH3-, structure1 firstly breaks its C-O bond to give contact ion-pair. Then through transition state16 which is similar to structure2, the attack of CH3- from the opposite side of-OH replaces-OH group and inverts the configuration of carbenoid carbon atom. All the results show that the ambident reactivity of carbenoid has close relationship with the stability of special structures.