Details

Autor(en) / Beteiligte

• Zabalov, Maxim V.
• Mankaev, Badma N.
• Egorov, Mikhail P.
• Karlov, Sergey S.

Titel

DFT study of the role of substituents in tin(II) bis(amidoethyl)amine complexes used for ε-caprolactone polymerization

Ist Teil von

• Mendeleev communications, 2022-07, Vol.32 (4), p.460-463

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2022

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• [Display omitted] DFT simulations of ring-opening polymerization of ε-caprolactone in the presence of two stannylenes based on bis(2-amidoethyl)amine ligands demonstrated that rate limiting step of the whole process is the nucleophilic attack of a metal initiator with the formation of the tetrahedral carbon from sp2 carbon atom of the carboxy group. The presence of electron-withdrawing groups at the terminal nitrogen atoms of the ligands leads to decrease in the activation energy of the rate limiting step.