Theoretical study on the mechanism of reaction of ground-state Fe atoms with carbon dioxide

Collection of Czechoslovak Chemical Communications

Volumn 69, Issue 1, 2004, Pages 13-33

  Pantazis, Dimitrios A ^a   Tsipis, Athanassios C ^a   Tsipis, Constantinos A ^a  

^a ARISTOTLE UNIVERSITY OF THESSALONIKI   (Greece)

Author keywords

Ab initio calculations; CO2 to CO reduction; DFT; Electronic structure; FeCO2 complexes; Iron; Reaction mechanism

Indexed keywords

ANION; CARBON DIOXIDE; IRON;

ARTICLE; CHEMICAL BOND; CHEMICAL REACTION; DISSOCIATION; ELECTRONICS; ENERGY; GEOMETRY; ISOMER; SPECTROSCOPY; STRUCTURE ANALYSIS; THEORY; THERMAL ANALYSIS; VIBRATION;

EID: 1642299808     PISSN: 00100765     EISSN: None     Source Type: Journal    
DOI: 10.1135/cccc20040013     Document Type: Article

References (44)

1. Yin X., Moss J. R.: Coord. Chem. Rev. 1999, 181, 27; and references therein.
2. Herskovitz T.: J. Am. Chem. Soc. 1977, 99, 2391.
3. Behr A.: Carbon Dioxide Activation by Metal Complexes. VCH, Weinheim 1988.
4. a) Braunstein P., Matt D., Nobel D.: Chem. Rev. 1988, 88, 747;
5. b) Behr A.: Angew. Chem., Int. Ed. Engl. 1988, 27, 661.
6. a) Ozin G. A., Huber H., McIntosh D.: Inorg. Chem. 1978, 17, 1472;
7. b) Huber H., McIntosh D., Ozin G. A.: Inorg. Chem. 1977, 16, 975;
8. c) Mascetti J., Tranquille M.: J. Phys. Chem. 1988, 92, 2177;
9. d) Galan F., Fouassier M., Tranquille M., Mascetti J., Pápai I.: J. Phys. Chem. A 1997, 101, 2626.
10. a) Tjelta B. L., Walter D., Armentrout P. B.: Int. J. Mass Spectrom. 2001, 204, 7;
11. b) Gregoire G., Velasquez J., Duncan M. A.: Chem. Phys. Lett. 2001, 349, 451;
12. c) Dieterle M., Harvey J. N., Heinemann C., Schwarz J., Schröder D., Schwarz H.: Chem. Phys. Lett. 1997, 277, 399;
13. d) Asher R. L., Bellert D., Buthelezi T., Brucat P. J.: Chem. Phys. Lett. 1995, 243, 269;
14. e) Schwarz J., Schwarz H.: Organometallics 1994, 13, 1518;
15. f) Lesson D. E., Asher R. L., Brucat P. J.: J. Chem. Phys. 1991, 95, 1414.
16. Caballol R., Marcos E. S., Barthelat J.-C.: J. Chem. Phys. 1987, 91, 1328.
17. Jeung G.-H.: Chem. Phys. Lett. 1995, 232, 319.
18. Hwang D.-Y., Mebel A. M.: Chem. Phys. Lett. 2002, 357, 51.
19. a) Pápai I., Hannachi Y., Gwizdala S., Mascetti J.: J. Phys. Chem. A 2002, 106, 4181;
20. b) Pápai I., Schubert G., Hannachi Y., Mascetti J.: J. Phys. Chem. A 2002, 106, 9551;
21. c) Pápai I., Mascetti J., Fournier R.: J. Phys. Chem. A 1997, 101, 4465.
22. Fan H.-J., Liu C.-W.: Chem. Phys. Lett. 1999, 300, 351.
23. Sodupe M., Branchandell V., Rosi M., Bauschlicher C. W., Jr.: J. Phys. Chem. A 1997, 101, 7854.
24. a) Becke A. D.: Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098;
25. b) Vosko S. H., Wilk L., Nussair M.: Can. J. Phys. 1980, 58, 1200;
26. c) Becke A. D.: J. Chem. Phys. 1993, 98, 5648.
27. Lee C., Yang W., Parr R. G.: Phys. Rev. B: Condens. Matter 1988, 37, 785.
28. a) Ziegler T.: Chem. Rev. 1991, 91, 651;
29. b) Nicholas J. B.: Top. Catal. 1997, 4, 157;
30. c) Koch W. R., Hertwing H.: Chem. Phys. Lett. 1997, 286, 345;
31. d) Curtis L. A., Raghavachari K., Redfern P. C., Pople J. A.: Chem. Phys. Lett. 1997, 270, 419;
32. e) Smith D. M., Golding B. T., Radom L.: J. Am. Chem. Soc. 1999, 121, 9388;
33. f) Chandra A. K., Nguyen M. T.: Chem. Phys. 1998, 232, 299;
34. g) Mire L. W., Wheeler S. D., Wagenseller E., Marynick D. S.: Inorg. Chem. 1998, 37, 3099;
35. h) Nicholas J. B.: Top. Catal. 1999, 9, 181;
36. i) Arnaud R., Adamo C., Cossi M., Millet A., Vallé Y., Barone V.: J. Am. Chem. Soc. 2000, 122, 324.
37. Schlegel H. B.: J. Comput. Chem. 1982, 3, 214.
38. Head-Gordon M., Pople J. A., Frisch M.: Chem. Phys. Lett. 1988, 153, 503.
39. a) Gonzalez C., Schlegel H. B.: J. Chem. Phys. 1989, 90, 2154;
40. b) Gonzalez C., Schlegel H. B.: J. Phys. Chem. 1990, 94, 5523.
41. Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Zakrzewski V. G., Montgomery J. A., Stratmann R. E., Burant J. C., Dapprich S., Millam J. M., Daniels A. D., Kudin K. N., Strain M. C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Orchterski J., Petersson G. A., Ayala P. Y., Cui Q., Morokuma K., Malick D. K., Rabuck A. D., Raghavachari K., Foresman J. B., Cioslowski J., Ortiz J. V., Baboul A. G., Stefanov B. B., Liu G., Liashenko A., Piskorz P., Komaroni I., Gomperts R., Martin R. L., Fox D. J., Keith T., Al-Laham M. A., Peng C. Y., Nanayakkara A., Gonzalez C., Challacombe M., Gill P. M., Johnson P., Chen W., Wong M. W., Andres J. L., Head-Gordon M., Replogle E. S., Pople J. A.: Gaussian 98, Revision A.7. Gaussian Inc., Pittsburgh (PA) 1998.
42. ChemOffice 97 Cambridge Scientific Computing, Inc., 875 Massachusetts Ave., Suite 41, Cambridge, MA 02139, U.S.A.
43. NIST Chemistry Webbook. NIST Standard Reference Data Base Number 9, February 2000 Release (http://webbook.nist.gov/chemistry/).
44. Souter P. F., Andrews L.: J. Am. Chem. Soc. 1997, 119, 7350.