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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).