All-nitrogen analogue of ozone: Li3N3 species

Chemistry - A European Journal

Volumn 20, Issue 22, 2014, Pages 6636-6640

  Olson, Jared K ^a   Ivanov, Alexander S ^a   Boldyrev, Alexander I ^a  

^a UTAH STATE UNIVERSITY   (United States)

Author keywords

ab initio calculations; azenides; clusters; lithium; nitrogen; polyanions

Indexed keywords

CALCULATIONS; ELECTRONIC STRUCTURE; MOLECULES; NITROGEN; OZONE; SYNTHESIS (CHEMICAL);

AB INITIO CALCULATIONS; AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; AZENIDES; CHEMICAL BONDINGS; CLUSTERS; POLYANIONS; THEORETICAL STUDY;

LITHIUM;

EID: 84901298560     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201402572     Document Type: Article

References (53)

1. M. E. Weeks, J. Chem. Educ. 1932, 9, 215.
2. T. Curtius, Ber. Dtsch. Chem. Ges. 1890, 23, 3023.
3. K. O. Christe, W. W. Wilson, J. A. Sheehy, J. A. Boatz, Angew. Chem. 1999, 111, 2112
4. Angew. Chem. Int. Ed. 1999, 38, 2004.
5. F. Cacace, G. de Petris, A. Troiani, Science 2002, 295, 480.
6. A. Vij, J. G. Pavlovich, W. W. Wilson, V. Vij, K. O. Christe, Angew. Chem. 2002, 114, 3177
7. Angew. Chem. Int. Ed. 2002, 41, 3051.
8. H. Östmark, S. Wallin, T. Brinck, P. Carlqvist, R. Claridge, E. Hedlund, L. Yudina, Chem. Phys. Lett. 2003, 379, 539.
9. R. Haiges, S. Schneider, T. Schroer, K. O. Christe, Angew. Chem. 2004, 116, 5027
10. Angew. Chem. Int. Ed. 2004, 43, 4919.
11. H. D. Fair, R. F. Walker, Energetic Materials, Vol. 1, Plenum Press, New York, 1977.
12. F. P. Bowden, A. D. Yoffe, Fast Reactions in Solids, Butterworth, London, 1958.
13. C. E. Housecroft, A. G. Sharpe, Inorganic Chemistry, Prentice Hall, Harlow, 2001.
14. G. Auffermann, Y. Prots, R. Kniep, Angew. Chem. 2001, 113, 565
15. Angew. Chem. Int. Ed. 2001, 40, 547.
16. S. B. Schneider, R. Frankovsky, W. Schnick, Angew. Chem. 2012, 124, 1909
17. Angew. Chem. Int. Ed. 2012, 51, 1873.
18. M. Tobita, R. J. Bartlett, Quantum Theory Project, University of Florida, Gainesville, FL, http://www.qtp.ufl.edu/∼bartlett/.
19. R. Hoffmann, P. v. R. Schleyer, H. F. Schaefer III, Angew. Chem. 2008, 120, 7276
20. Angew. Chem. Int. Ed. 2008, 47, 7164
21. A. S. Ivanov, A. I. Boldyrev, Phys. Chem. Chem. Phys. 2012, 14, 15943.
22. R.-C. Geoff, Found. Chem. 2009, 11, 123.
23. M. Moteki, S. Maeda, K. Ohno, Organometallics 2009, 28, 2218
24. A. S. Ivanov, A. I. Boldyrev, J. Phys. Chem. A 2012, 116, 9591.
25. J. K. Olson, A. I. Boldyrev, Chem. Phys. Lett. 2012, 523, 83.
26. J. Nagamatsu, N. Nakagawa, T. Muranaka, Y. Zenitani, J. Akimitsu, Nature 2001, 410, 63.
27. A. N. Alexandrova, K. A. Birch, A. I. Boldyrev, J. Am. Chem. Soc. 2003, 125, 10786.
28. H. Fahlquist, D. Noréus, M. H. Sorby, Inorg. Chem. 2013, 52, 4771.
29. H. Fahlquist, D. Noréus, S. Callear, W. I. F. David, B. C. Hauback, J. Am. Chem. Soc. 2011, 133, 14574.
30. H. Fahlquist, D. Noréus, Inorg. Chem. 2013, 52, 7125.
31. B. H. Boo, S.-J. Kim, M. H. Lee, N. Nishi, Chem. Phys. Lett. 2008, 453, 150
32. N. Perez-Peralta, A. I. Boldyrev, J. Phys. Chem. A 2011, 115, 11551.
33. A. S. Ivanov, A. J. Morris, K. V. Bozhenko, C. J. Pickard, A. I. Boldyrev, Angew. Chem. 2012, 124, 8455
34. Angew. Chem. Int. Ed. 2012, 51, 8330
35. A. S. Ivanov, A. I. Boldyrev, G. Frenking, Chem. Eur. J. 2014, 20, 2431.
36. O. Degtyareva, E. Gregoryanz, M. Somayazulu, P. Dera, H. K. Mao, R. J. Hemley, Nat. Mater. 2005, 4, 152.
37. A. N. Alexandrova, A. I. Boldyrev, J. Chem. Theory Comput. 2005, 1, 566.
38. T. J. Lee, G. E. Scuseria, J. Chem. Phys. 1990, 93, 489.
39. B. A. Hess, L. J. Schaad, J. Am. Chem. Soc. 1971, 93, 2413.
40. J. P. Foster, F. Weinhold, J. Am. Chem. Soc. 1980, 102, 7211.
41. D. Yu. Zubarev, A. I. Boldyrev, Phys. Chem. Chem. Phys. 2008, 10, 5207.
42. E. Miliordos, S. S. Xantheas, J. Am. Chem. Soc. 2014, 136, 2808.
43. A. Sekiguchi, T. Yatabe, C. Kabuto, H. Sakurai, J. Am. Chem. Soc. 1993, 115, 5853.
44. K. Abersfelder, A. J. P. White, R. J. F. Berger, H. S. Rzepa, D. Scheschkewitz, Angew. Chem. 2011, 123, 8082
45. Angew. Chem. Int. Ed. 2011, 50, 7936.
46. A. P. Sergeeva, B. B. Averkiev, H. J. Zhai, A. I. Boldyrev, L. S. Wang, J. Chem. Phys. 2011, 134, 224304.
47. R. G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989
48. A. D. Becke, J. Chem. Phys. 1993, 98, 5648
49. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, C. Fiolhais, Phys. Rev. B 1992, 46, 6671.
50. V. G. Zakrzewski, O. Dolgounitcheva, A. V. Zakjevskii, J. V. Ortiz, Ann. Rev. Comput. Chem. 2010, 6, 79.
51. Gaussian09, Revision B.0.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. Dannenberg, S. Dapprich, A. D. Daniels, Ö. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
52. http://www.chemcraftprog.com.
53. U. Varetto, Molekel 5.4.0.8, Swiss National Supercomputing Centre: Manno, Switzerland, 2009.