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Ab Initio Study of the Reaction of Carbamate Formation from CO 2 and Alkanolamines

✍ Scribed by da Silva, Eirik F.; Svendsen, Hallvard F.

Book ID
120224677
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
95 KB
Volume
43
Category
Article
ISSN
0888-5885

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The ion-molecule complex (COS): is predicted to be bound by a 2o3e bond between two sulfur atoms. The lowest energy structure has C1 symmetry with a S-S distance of 2.866 A at the UHF/6-31G\* level. The calculated binding energy at the [PMP4/ 6-31 +G\*] +ZPC level (19.9 kcal/mol) is in good agreemen

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Ab initio molecular orbital theory has been used to study the mechanism of the formation of C,H, ' from the reaction of CH,+ with acetylene. The highest level geometry optimizations and frequencies were computed at MP2-FC/6-31G\* \* ; single point energies of all the critical structures were compute