Theoretical study on the reactions of Nb and Nb+ with CO 2 in gas phase

International Journal of Quantum Chemistry

Volumn 111, Issue 12, 2011, Pages 2898-2909

  Han, De Man ^a   Dai, Guo Liang ^a   Chen, Hao ^a   Wang, Yong ^a   Zhong, Ai Guo ^a   Lin, Cai Ping ^a   Chen, Dan ^a  

^a TAIZHOU UNIVERSITY   (China)

Author keywords

density functional theory; potential energy surface; reaction mechanism; transition metal

Indexed keywords

BOND ACTIVATION; BOND ACTIVATION REACTIONS; DENSITY FUNCTIONAL THEORY CALCULATIONS; GASPHASE; NB ATOMS; REACTION MECHANISM; REACTION PATHS; REACTION STEPS; THEORETICAL RESULT; THEORETICAL STUDY;

CARBON DIOXIDE; CHEMICAL ACTIVATION; CHEMICAL BONDS; NIOBIUM; POSITIVE IONS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SURFACE REACTIONS; TRANSITION METALS;

DENSITY FUNCTIONAL THEORY;

EID: 79957611250     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22580     Document Type: Article

References (54)

1. Leitner, W., Acc Chem Res 2002, 35, 746.
2. Rondinelli, F.; Russo, N.; Toscano. M., Theor Chem Acc 2006, 115, 434.
3. Tommaso, S. D.; Marino, T.; Rondinelli, F.; Russo, N.; Toscano, M., J Chem Theor Comput 2007, 3, 811.
4. Kafafi, Z. H.; Hauge, R. H.; Billups, W. E.; Margrave, J. L., J Am Chem Soc 1983, 105, 3886.
5. Andrews, L.; Tague, T. J., J Am Chem Soc 1998, 120, 13230.
6. Solov'ev, V. N.; Polikarpov, E. V.; Nemukhin, A. V.; Sergeev, G. B., J Phys Chem A 1999, 103, 6721.
7. Zhou, M. F.; Andrews, L., J Am Chem Soc 1998, 120, 13230.
8. Galan, F.; Fouassier, M.; Tranquille, M.; Mascetti, J.; Papai, I., J Phys Chem A 1997, 101, 2626.
9. Chertihin, G. V.; Andrews, L., J Am Chem Soc 1995, 117, 1595.
10. Zhou, M. F.; Andrews, L., J Phys Chem A 2066, 1999, 103.
11. Sievers, M. R.; Armentrout, P. B., Int J Mass Spectrom 1999, 185, 117.
12. Sievers, M. R.; Armentrout, P. B., Int J Mass Spectrom 1998, 179, 115.
13. Sievers, M. R.; Armentrout, P. B., Inorg Chem 1999, 38, 397.
14. Sievers, M. R.; Armentrout, P. B., J Chem Phys 1995, 102, 754.
15. Sievers, M. R.; Armentrout, P. B., Int J Mass Spectrom 1998, 179, 103.
16. Kretzschmar, I.; Schroder, D.; Schwarz, H., Armentrout, P. B., Int J Mass Spectrom 2006, 249, 263.
17. Chen, M.; Wang, X.; Zhang, L.; Qin, Q. Z., J Phys Chem A 2000, 104, 7010.
18. Wang, X.; Chen, M.; Zhang, L.; Qin, Q. Z., J Phys Chem A 2000, 104, 758.
19. Souter, P. F.; Andrews, L., J Am Chem Soc 1997, 119, 7350.
20. Zhou, M. F.; Liang, B.; Andrews, L., J Phys Chem A 1999, 103, 2013.
21. Liang, B.; Andrews, L., J Phys Chem A 2002, 106, 595.
22. Liang, B.; Andrews, L., J Phys Chem A 2002, 106, 4042.
23. Andrews, L.; Zhou, M. F.; Liang, B.; Li, J.; Bursten, B. E., J Am Chem Soc 2000, 122, 11440.
24. Quere, A. M. L.; Xu, C.; Manceron, L., J Phys Chem 1991, 95, 3031.
25. Papai, I.; Schubert, G.; Hannachi, Y.; Mascetti, J., J Phys Chem A 2002, 106, 9551.
26. Papai, I.; Mascetti, J.; Fournier, R., J Phys Chem A 1997, 101, 4465.
27. Papai, I.; Hannachi, Y.; Gwizdala, S.; Mascetti, J., J Phys Chem A 2002, 106, 4181.
28. Hannachi, Y.; Mascetti, J.; Stirling, A.; Papai, I., J Phys Chem A 2003, 107, 6708.
29. Dobrogorskaya, Y.; Mascetti, J.; Papai, I.; Hannachi, Y., J Phys Chem A 2005, 109, 7932.
30. Zhou, M. F.; Tsumori, N.; Li, Z.; Fan, K.; Andrews, L.; Xu, Q., J Am Chem Soc 2002, 124, 12936.
31. Jiang, L.; Xu, Q., J Am Chem Soc 2005, 127, 42.
32. Xu, Q.; Jiang, L.; Tsumori, N., Angew Chem Int Ed 2005, 44, 4338.
33. Jiang, L.; Xu, Q., J Am Chem Soc 2005, 127, 8906.
34. Campbell, M. L., Phys Chem Chem Phys 1999, 1, 3731.
35. Campbell, M. L., Chem Phys Lett 2000, 330, 547.
36. Yrsson, R.; Mascetti, J., React Kinet Catal Lett 2005, 285, 107.
37. Jiang, L.; Zhang, X. B.; Han, S.; Xu, Q., Inorg Chem 2008, 47, 4826.
38. Jiang, L.; Xu, Q., J Phys Chem A 2007, 111, 3519.
39. Wang, Y. C.; Yang, X. Y.; Geng, Z. Y.; Liu, Z. Y., Chem Phys Lett 2006, 431, 39.
40. Becke, A. D., J Chem Phys 1993, 98, 5648.
41. Lee, C.; Yang, W.; Parr, R. G., Phys Rev B 1988, 37, 785.
42. Holthausen, M. C.; Koch, W., J Am Chem Soc 1996, 118, 9932.
43. Holthausen, M. C.; Fiedler, A.; Schwarz, H.; Koch, W., J Phys Chem 1996, 100, 6236.
44. Dolg, M.; Stoll, H.; Savin, A.; Preuss, H., Theor Chim Acta 1989, 75, 173.
45. Fukui, K., Acc Chem Res 1981, 14, 363.
46. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A. Jr.; 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.; Ochterski, 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.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; AlLaham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; HeadGordon, M.; Replogle, E. S.; Pople, J. A., Gaussian 03, Revision B04; Gaussian, Inc.: Pittsburgh, PA, 2003.
47. Reed, A. E.; Curtiss, L. A.; Weinhold, F., Chem Rev 1988, 88, 899.
48. Moore, C. E., Atomic Energy Levels; US GPO Circular No. 467; Washington, DC, 1952.
49. Dobert, C. W., Handbook of Chemistry and Physics; CRC Press: Boca-Raton, 1988.
50. Yoshizawa, K.; Shiota, Y.; Yamabe, T., J Chem Phys 1999, 111, 538.
51. Fiedler, A.; Schroder, D.; Shaik, S.; Schwarz, H., J Am Chem Soc 1994, 116, 3563.
52. Harvey, J. N.; Poli, R.; Smith, K. M., Coord Chem Rev 2003, 238, 347.
53. Zhang, G. B.; Li, S. H.; Jiang, Y. S., Organometallics 2003, 22, 3820.
54. Schroder, D.; Shaik, S.; Schwarz, H., Acc Chem Res 2000, 33, 139.