Does Amination of Formaldehyde Proceed Through a Zwitterionic Intermediate in Water? Fragment Molecular Orbital Molecular Dynamics Simulations by Using Constraint Dynamics | Zendy

Sato Makoto | Zendy; Yamataka Hiroshi | Zendy; Komeiji Yuto | Zendy; Mochizuki Yuji | Zendy; Nakano Tatsuya | Zendy

Premium

Does Amination of Formaldehyde Proceed Through a Zwitterionic Intermediate in Water? Fragment Molecular Orbital Molecular Dynamics Simulations by Using Constraint Dynamics

Author(s) -

Sato Makoto,

Yamataka Hiroshi,

Komeiji Yuto,

Mochizuki Yuji,

Nakano Tatsuya

Publication year - 2010

Publication title -

chemistry – a european journal

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.687

H-Index - 242

eISSN - 1521-3765

pISSN - 0947-6539

DOI - 10.1002/chem.201000442

Subject(s) - molecular dynamics , formaldehyde , fragment (logic) , chemistry , amination , molecular orbital , dynamics (music) , fragment molecular orbital , computational chemistry , water model , molecule , chemical physics , catalysis , organic chemistry , physics , computer science , acoustics , programming language

Zwitterionic intermediate? The results of fragment molecular orbital molecular dynamics simulations clearly revealed that amination of formaldehyde with ammonia at neutral pH proceeds by a stepwise mechanism through a zwitterionic intermediate in water (see figure).

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research