Reactions involving CO 2 , H 2 O, and NH 3 : The formation of (i) carbamic acid, (ii) urea, and (iii) carbonic acid
Abstract 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...
| Published in: | Journal of Computational Chemistry |
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| Main Authors: | , , , , |
| Format: | Article in Journal/Newspaper |
| Language: | English |
| Published: |
Wiley
1986
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| Subjects: | |
| Online Access: | http://dx.doi.org/10.1002/jcc.540070306 https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjcc.540070306 https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.540070306 |
| Summary: | Abstract 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. |
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