Theoretical revisit of a Fe(CO)5-Catalyzed water-gas shift reaction

Inorganic Chemistry

Volumn 49, Issue 7, 2010, Pages 3278-3281

  Zhang, Full ^a   Zhao, Liang ^a   Xu, Chunming ^a   Chen, Yu ^a  

^a CHINA UNIVERSITY OF PETROLEUM   (China)

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EID: 77950207504     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic902148v     Document Type: Article

References (14)

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12. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Pople, J. A.; et al. Gaussian 03, revision E.Ol; Gaussian, Inc.: Wallingford, CT, 2004. See the Supporting Information for the full citation.
13. Ehlers, A. W.; Böhme, M.; Dapprich, S.; Gobbi, A.; Höllwarth, A.; Jonas, V.; Köhler, K. F.; Stegmann, R.; Veldkamp, A.; Frenking, G. Chem. Phys. Lett. 1993, 208, 111.
14. Additional calculations show that extra energy is required for both rotational isomerization and migration of the H atom of the COOH group in the iron carbonyl complexes. To activate an anti-syn isomerization, 5- 8, it costs 43.7 kJ/mol (see Figure lb and the Supporting Information). The H migration will be even more difficult to perform, because the energy barrier is predicted to be 98.8 kJ/mol for 8 → 6. Note that the calculated energy barriers for cis-trans transformation (rotational isomerization) and trans-trans conversion (H transfer) in HCOOH are 25.7 and 127.5 kJ/mol, respectively.