Unusual inorganic biradicals: A theoretical analysis

Angewandte Chemie - International Edition

Volumn 52, Issue 22, 2013, Pages 5736-5739

  Miliordos, Evangelos ^a   Ruedenberg, Klaus ^b   Xantheas, Sotiris S ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b IOWA STATE UNIVERSITY   (United States)

Author keywords

biradical character; Criegee biradicals; ozone; singlet triplet splitting; unpaired electrons

Indexed keywords

BIRADICAL; BIRADICALS; MULTIREFERENCE CONFIGURATION; SINGLET-TRIPLET SPLITTING; UNPAIRED ELECTRONS; VALENCE ELECTRON;

CATALYSIS; CHEMISTRY; OZONE;

SEMICONDUCTING SELENIUM COMPOUNDS;

EID: 84878101808     PISSN: 14337851     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.201300654     Document Type: Article

References (25)

1. G. J. Sloan, W. R. Vaughan, J. Org. Chem. 1956, 21, 750-761.
2. L. J. Johnston, Chem. Rev. 1993, 93, 251-266.
3. D. I. Schuster, N. A. Kaprinidis, Chem. Rev. 1993, 93, 3-22.
4. P. Dowd, J. Am. Chem. Soc. 1966, 88, 2587-2589.
5. T. Saito, S. Nishihara, S. Yamanaka, Y. Kitagawa, T. Kawakami, S. Yamada, H. Isobe, M. Okumura, K. Yamaguchi, Theor. Chem. Acc. 2011, 130, 739-748.
6. P. G. Wenthold, J. Hu, R. R. Squires, W. C. Lineberger, J. Am. Chem. Soc. 1996, 118, 475-476.
7. B. M. Trost, J. Am. Chem. Soc. 2012, 134, 11319-11321.
8. O. Welz, J. D. Savee, D. L. Osborn, S. S. Vasu, C. J. Percival, D. E. Shallcross, C. A. Taatjes, Science 2012, 335, 204-207.
9. P. J. Hay, T. H. Dunning, W. A. Goddard, J. Chem. Phys. 1975, 62, 3912-3924.
10. P. J. Hay, T. H. Dunning, J. Chem. Phys. 1977, 67, 2290-2303.
11. W. D. Laidig, H. F. Schaefer, J. Chem. Phys. 1981, 74, 3411-3414.
12. A. Kalemos, A. Mavridis, J. Chem. Phys. 2008, 129, 054312.
13. V. A. Glezakou, S. T. Elbert, S. S. Xantheas, K. Ruedenberg, J. Phys. Chem. A 2010, 114, 8923-8931.
14. F. L. Pilar, Elementary Quantum Chemistry, MgGraw-Hill, New York, 1968.
15. E. F. Hayes, A. K. Q. Siu, J. Am. Chem. Soc. 1971, 93, 2090-2091.
16. G. Das, A. C. Wahl, J. Chem. Phys. 1972, 56, 1769-1775.
17. K. Ruedenberg, K. R. Sundberg, Quantum Science Methods and Structure (Eds.:, J.L. Calais, O. Goscinski, J. Linderberg, Y. Ohrn,), Plenum, New York, 1976.
18. K. Ruedenberg, L. M. Cheung, S. T. Elbert, Int. J. Quant. Chem. 1979, 16, 1069-1101.
19. B. Roos, P. Taylor, P. Siegbahn, Chem. Phys. 1980, 48, 157-173.
20. T. H. Dunning Jr., J. Chem. Phys. 1989, 90, 1007-1023.
21. H.-J. Werner, P. J. Knowles, J. Chem. Phys. 1988, 89, 5803-5814.
22. P. J. Knowles, H.-J. Werner, Chem. Phys. Lett. 1988, 145, 514-522.
23. K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys. 2003, 119, 11113-11123.
24. S. S. Xantheas, G. J. Atchity, S. T. Elbert, K. Ruedenberg, J. Chem. Phys. 1991, 94, 8054-8069.
25. S. Xantheas, S. T. Elbert, K. Ruedenberg, J. Chem. Phys. 1990, 93, 7519-7521.