Premium
Reactions involving CO 2 , H 2 O, and NH 3 : The formation of (i) carbamic acid, (ii) urea, and (iii) carbonic acid
Author(s) -
Buckingham A. D.,
Handy N. C.,
Rice J. E.,
Somasundram K.,
Dijkgraaf C.
Publication year - 1986
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540070306
Subject(s) - carbamic acid , carbonic acid , chemistry , urea , carbamate , ring (chemistry) , ammonium , medicinal chemistry , computational chemistry , organic chemistry
A complete understanding of the synthesis of urea, (NH 2 ) 2 CO, from NH 3 , CO 2 , and H 2 O remains an unsolved problem. It is considered that the formation of the intermediate ammonium carbamate (or the equivalent carbamic acid) takes place through the interaction of neutral species, and that this part of the synthesis is open to ab initio computations. Such calculations are reported on the formation of carbamic acid from NH 3 , CO 2 , and H 2 O. We have also investigated the formation of carbonic acid from CO 2 and H 2 O showing that the six‐membered ring transition state is non‐planar, in contradiction with earlier reported calculations.