Binuclear alkaline earth metal compounds (Be, Mg, Ca, Sr, Ba) with α-diimine ligands: A computational study

Organometallics

Volumn 30, Issue 11, 2011, Pages 3113-3118

  Li, Shaoguang ^a,d   Yang, Xiao Juan ^a   Liu, Yanyan ^a   Zhao, Yanxia ^a,d   Li, Qian Shu ^b   Xie, Yaoming ^c   Schaefer, Henry F ^c   Wu, Biao ^a  

^a LANZHOU INSTITUTE OF CHEMICAL PHYSICS   (China)

^b SOUTH CHINA NORMAL UNIVERSITY   (China)

^c UNIVERSITY OF GEORGIA   (United States)

^d UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BOND DISSOCIATION; COMPUTATIONAL STUDIES; DIIMINE LIGAND; DINUCLEAR; NBO ANALYSIS; SECOND-ORDER INTERACTION;

BARIUM; DENSITY FUNCTIONAL THEORY; LIGHT METALS; SODIUM;

ALKALINE EARTH METAL COMPOUNDS;

EID: 79958086116     PISSN: 02767333     EISSN: 15206041     Source Type: Journal    
DOI: 10.1021/om200203n     Document Type: Article

References (38)

1. Resa, I.; Carmona, E.; Gutierrez-Puebla, E.; Monge, A. Science 2004, 305, 1136-1138.
2. Kress, J. W. J. Phys. Chem. A 2005, 109, 7757-7763.
3. Del Río, D.; Galindo, A.; Resa, I.; Carmona, E. Angew. Chem., Int. Ed. 2005, 44, 1244-1247.
4. Xie, Y.; Schaefer, H. F.; King, R. B. J. Am. Chem. Soc. 2005, 127, 2818-2819.
5. Xie, Z.-Z.; Fang, W.-H. Chem. Phys. Lett. 2005, 404, 212-216.
6. Richardson, S. L.; Baruah, T.; Pederson, M. R. Chem. Phys. Lett. 2005, 415, 141-145.
7. Philpott, M. R.; Kawazoe, Y. Chem. Phys. 2006, 327, 283-290.
8. Wang, Y.; Quillian, B.; Wei, P.; Wang, H.; Yang, X.-J.; Xie, Y.; King, R. B.; Schleyer, P. v. R.; Schaefer, H. F.; Robinson, G. H. J. Am. Chem. Soc. 2005, 127, 11944-11945.
9. Hanusa, T. P. Chem. Rev. 1993, 93, 1023-1036.
10. Westerhausen, M. Dalton Trans. 2006, 4755-4768.
11. Westerhausen, M.; Gärtner, M.; Fischer, R.; Langer, J.; Yu, L.; Reiher, M. Chem.-Eur. J. 2007, 13, 6292-6306.
12. Stasch, A.; Jones, C. Dalton Trans. 2011, doi: 10.1039/ C0DT01831G.
13. Kan, Y.-H. J. Mol. Struct.: THEOCHEM 2009, 894, 88-92.
14. Xie, Y.; Schaefer, H. F.; Jemmis, E. D. Chem. Phys. Lett. 2005, 402, 414-421.
15. Li, Q. S.; Xu, Y. J. Phys. Chem. A 2006, 110, 11898-11902.
16. Green, S. P.; Jones, C.; Stasch, A. Science 2007, 318, 1754-1757.
17. Krieck, S.; Görls, H.; Yu, L.; Reiher, M.; Westerhausen, M. J. Am. Chem. Soc. 2009, 131, 2977-2985.
18. Yang, P.; Yang, X.-J.; Yu, J.; Liu, Y.; Zhang, C.; Deng, Y.-H.; Wu, B. Dalton Trans. 2009, 5773-5779.
19. Yang, X.-J.; Yu, J.; Liu, Y.; Xie, Y.; Schaefer, H. F.; Liang, Y.; Wu, B. Chem. Commun. 2007, 2363-2365.
20. Yu, J.; Yang, X.-J.; Liu, Y.; Pu, Z.; Li, Q.-S.; Xie, Y.; Schaefer, H. F.; Wu, B. Organometallics 2008, 27, 5800-5805.
21. Liu, Y.; Li, S.; Yang, X.-J.; Yang, P.; Wu, B. J. Am. Chem. Soc. 2009, 131, 4210-4211.
22. Liu, Y.; Li, S.; Yang, X.-J.; Yang, P.; Gao, J.; Xia, Y.; Wu, B. Organometallics 2009, 28, 5270-5272.
23. Luo, Q.; Li, Q.-S.; Zhang, J.; Xie, Y.; Schleyer, P. v. R.; Schaefer, H. F. Inorg. Chem. 2006, 45, 6431-6434.
24. Wang, H.; Xie, Y.; Zhang, J. D.; King, R. B.; Schaefer, H. F. Inorg. Chem. 2007, 46, 1836-1846.
25. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
26. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
27. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
28. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824.
29. We downloaded the basis sets from the internet address: https://bse.pnl.gov/bse/portal.
30. Kaupp, M.; Schleyer, P. v. R.; Stoll, H.; Preuss, H. J. Chem. Phys. 1991, 94, 1360-1366.
31. McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648.
32. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293-1302.
33. Dunning, T. H. J. Chem. Phys. 1970, 53, 2823-2833.
34. Lee, T. J.; Schaefer, H. F. J. Chem. Phys. 1985, 83, 1784-1794.
35. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899-926.
36. Frisch, M. J. Gaussian 03 (E01); Gaussian Inc.: Wallingford, CT, 2004.
37. Krieck, S.; Yu, L.; Reiher, M.; Westerhausen, M. Eur. J. Inorg. Chem. 2010, 197-216.
38. Muresan, N.; Weyhermuller, T.; Wieghardt, K. Dalton Trans. 2007, 4390-4398.