Theoretical study on the mechanism of catalytic reduction of hydrazine to ammonia mediated by vanadium (III) thiolate complexes

Inorganica Chimica Acta

Volumn 363, Issue 13, 2010, Pages 3270-3273

  Guha, Ankur Kanti ^a   Phukan, Ashwini K ^a  

^a TEZPUR UNIVERSITY   (India)

Author keywords

DFT calculation; Nitrogen fixation; Vanadium

Indexed keywords

AMMONIA; DENSITY FUNCTIONAL THEORY; FREE ENERGY; HYDRAZINE; NITROGEN FIXATION; VANADIUM;

CATALYTIC REDUCTION; CATIONIC COMPLEXES; DFT CALCULATION; ENERGY PROFILE; LATE STAGE; THEORETICAL STUDY; THIOLATES;

VANADIUM COMPOUNDS;

EID: 77957704905     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ica.2010.06.014     Document Type: Article

References (33)

1. R.N.F. Thorneley, R.E. Eady, and D.J. Lowe Nature 272 1978 557
2. B.M. Barney, T.-C. Yang, R.Y. Igarashi, P.C. Dos Santos, M. Laryukhin, H.-I. Lee, B.M. Hoffmann, D.R. Dean, and L.C. Seefeldt J. Am. Chem. Soc. 127 2005 14960
3. J.B. Howard, and D.C. Rees Chem. Rev. 96 1996 2965
4. B.K. Burgess, and D.J. Lowe Chem. Rev. 96 1996 2983
5. R.R. Eady Chem. Rev. 96 1996 3013
6. R.W.F. Hardy, F. Bottomley, and R.C. Burns A Treatise on Dinitrogen Fixation 1979 Willey-Interscience New York
7. C. Veeger, and W.E. Newton Advances in Nitrogen Fixation Research 1984 Dr. W. Junk/Martinus Nijhoff Boston
8. M.P. Coughlan, Molybdenum and Molybdenum-containing Enzymes 1980 Pergamon New York
9. R.R. Schrock, T.E. Glassman, and M.G. Vale J. Am. Chem. Soc. 113 1991 725
10. R.R. Schrock, T.E. Glassman, M.G. Vale, and M. Kol J. Am. Chem. Soc. 115 1992 1760
11. E. Block, G. Ofari-Okai, H. Kang, and J. Zubieta J. Am. Chem. Soc. 114 1992 758
12. P.B. Hitchcock, D.L. Hughes, M.J. Maguire, K. Marjani, and R.L. Richards J. Chem. Soc., Dalton Trans. 1997 4747
13. D. Coucouvanis, P.E. Moiser, K.D. Demadis, S. Patton, S.M. Malinak, C.G. Kim, and M.A. Tyson J. Am. Chem. Soc. 115 1993 12193
14. K.D. Demadis, S.M. Malinak, and D. Coucouvanis Inorg. Chem. 35 1996 4038
15. S.M. Malinak, K.D. Demadis, and D. Coucouvanis J. Am. Chem. Soc. 117 1995 3126
16. S.C. Davies, D.L. Hughes, Z. Janes, L.B. Jerzykiewicz, R.L. Richards, J.R. Sanders, J.E. Silverston, and P. Sobota Inorg. Chem. 39 2000 3485
17. W.-C. Chu, C.-C. Wu, and H.-F. Hsu Inorg. Chem. 45 2006 3164
18. B3LYP is Becke's three-parameter hybrid method using the LYP correlation functional.
19. A.D. Becke J. Chem. Phys. 98 1993 5648
20. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
21. S.H. Vosoko, L. Wilk, and M. Nusair Can. J. Phys. 58 1980 1200
22. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 270
23. W.R. Wadt, and P.J. Hay J. Chem. Phys. 82 1985 284
24. P. J Hay, and W.R. Wadt J. Chem. Phys. 82 1985 299
25. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P.J. Salvador, J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M.C. hallacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, gaussian 03, Revision D.02, gaussian, Inc., Pittsburgh, PA, 2003.
26. A. Schaefer, H. Horn, and R. Ahlrichs J. Chem. Phys. 97 1992 2571
27. A. Schaefer, C. Huber, and R. Ahlrichs J. Chem. Phys. 100 1994 5829
28. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO Program 3.1, W.T. Madison, 1988.
29. A.E. Reed, F. Weinhold, and L.A. Curtiss Chem. Rev. 88 1988 899
30. K. Mersmann, K.H. Horn, N. Böres, N. Lehnert, F. Studt, F. Paulat, G. Peters, I.I. Burmazovic, R.v. Eldik, and F. Tuczek Inorg. Chem. 44 2005 3031
31. F. Studt, and F. Tuczek Angew. Chem., Int. Ed. 44 2005 5639
32. D.V. Yandulov, and R.R. Schrock Science 301 2003 76
33. D.V. Yandulov, R. R Schrock, A.L. Rheingold, C. Ceccarelli, and W.M. Davis Inorg. Chem. 42 2003 796