Bonding trends in molecular compounds of lanthanides: The double-bonded carbene cations LnCH2+ (Ln = Sc, Y, La-Lu)

Chemistry - A European Journal

Volumn 16, Issue 1, 2010, Pages 270-275

  Roos, Björn O ^a   Pyykkö, Pekka ^b  

^a CHEMICAL CENTER   (Sweden)

^b UNIVERSITY OF HELSINKI   (Finland)

Author keywords

Bond theory; Computational chemistry; Lanthanides; Periodic trends

Indexed keywords

BOND THEORY; CARBENES; COVALENT RADII; DOUBLE BONDS; DOUGLAS-KROLL; LANTHANIDE CONTRACTION; LANTHANIDES; MOLECULAR COMPOUNDS; PRIMARY DATA; S CHARACTERS; SYMMETRY-BREAKING;

CERIUM; CERIUM COMPOUNDS; CHEMICAL BONDS; COMPUTATION THEORY; EUROPIUM; SCANDIUM; YTTERBIUM;

COMPUTATIONAL CHEMISTRY;

EID: 73949100328     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200902310     Document Type: Article

References (40)

1. V. M. Goldschmidt, T. Barth, G. Lunde, 1925, Skrifter Norske Videnskaps-Akad. Oslo, I: Mater. Naturv. Kl. 7, 1-59.
2. J. Gadolin, Kungl. Svenska Vetenskapsak. Handl. 1794, 137-155.
3. J. Gadolin, Crells Ann. 1796, 313-329; for a translation of Gadolin's chemical terminology to the current one, see reference [40].
4. Episodes from the History of the Rare Earth Elements (Ed.: C. H. Evans), Kluwer, Dordrecht, 1996.
5. P. Pyykkö, Inorg. Chim. Acta 1987, 139, 243-245.
6. K. Balasubramanian in Handbook on the Physics and Chemistry of Rare Earths, Vol.18 (Eds.: K. A. Gschneidner, Jr., L. Eyring, G. R. Choppin, G H. Lander), Elsevier, Amsterdam, 1994, pp. 29-158.
7. M. Dolg, H. Stoll in Handbook on the Physics and Chemistry of Rare Earths, Vol.22 (Eds.: K. A. Gschneidner, Jr., L. Eyring), Elsevier, 1996, pp. 607-729.
8. M. Dolg in Encyclopedia of Computational Chemistry, Vol.2, Wiley, New York, 1998, pp. 1478-1486.
9. M. Dolg, X.-Y. Cao in Recent Advances in Relativistic Molecular Theory (Eds.: K. Hirao, Y Ishikawa), World Scientific, Singapore, 2004, pp. 1-35.
10. C. K. Jørgensen, in Handbook on the Physics and Chemistry of Rare Earths, Vol.3 (Eds.: K. A. Gschneidner, Jr., L. R. Eyring), North-Holland, Amsterdam, 1979, pp. 111-169.
11. C.K. Jørgensen, R. Reisfeld, Top. Curr. Chem. 1982, 100, 127-167.
12. O. Eriksson, M. S. S. Brooks, B. Johansson, J. Less-Common Met. 1990, 158, 207-220.
13. L. Smentek, B. G. Wybourne, Optical Spectroscopy of Lanthanides: Magnetic and Hyperfine Interactions, CRC Press, Boca Raton, 2006.
14. P. Pyykkö, J. P. Desclaux, Chem. Phys. 1978, 34, 261-280.
15. P. Pyykkö, J. Chem. Soc. Faraday Trans. 2 1979, 75, 1256-1276.
16. P. Pyykkö, Phys. Scr. (Sweden) 1979, 20, 647-651.
17. B. Ruščić, G. L. Goodman, J. Berkowitz, J. Chem. Phys. 1983, 78, 5443-5467.
18. D.E. Ellis, G. L. Goodman, Int. J. Quantum Chem. 1984, 25, 185-200.
19. P. Pyykkö, L. L. Lohr, Jr., Inorg. Chem. 1981, 20, 1950-1959.
20. M. Kotzian, N. Rösch, J. Phys. Chem. 1992, 96, 7288-7293.
21. M. Kotzian, N. Rösch, M. C. Zerner, Theor. Chim. Acta 1992, 81, 201-222.
22. C. Clavaguéra, J.-P. Dognon, P. Pyykkö, Chem. Phys. Lett. 2006, 429, 8-12.
23. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark, A. C. Borin, J. Phys. Chem. A 2008, 112, 11431-11435.
24. R. Ramakrishnan, A. V. Matveev, N. Rösch, Chem. Phys. Lett. 2009, 468, 158-161.
25. P. Pyykkö, M. Atsumi, Chem. Eur. J. 2009, 15, 12770-12779.
26. J. P. Desclaux, At. Data Nucl. Data Tables 1973, 12, 311-406.
27. J. Sansonetti, W. Martin, S. Young, Handbook of Basic Atomic Spectroscopic Data, version 1.00. Available: http://physics.nist.gov/Handbook, National Institute of Standards and Technology, Gaithersburg, 2003.
28. K. K. Irikura, W. A. Goddard III, J. Am. Chem. Soc. 1994, 116, 8733-8740.
29. B. O. Roos, R. Lindh, H.-G. Cho, L. Andrews, J. Phys. Chem. A 2007, 111, 6420-6424.
30. S. Siekierski, J. Inorg. Nucl. Chem. 1971, 33, 377-386.
31. D. F. Peppard, G. W. Mason, S. Lewey, J. Inorg. Nucl. Chem. 1969, 31, 2271-2272.
32. C. K. Jørgensen, J. Inorg. Nucl. Chem. 1970, 32, 3127-3128.
33. S. P. Sinha, Struct. Bonding (Berlin) 1976, 30, 1-64.
34. B. O. Roos in Advances in Chemical Physics: Ab Initio Methods in Quantum Chemistry II (Ed.: K.P. Lawley), Wiley, New York, 1987, Chapter 69, p. 399.
35. K. Andersson, P.-Å. Malmqvist, B. O. Roos, A.J. Sadlej, K. Wolinski, J. Phys. Chem. 1990, 94, 5483-5488.
36. G. Karlström, R. Lindh, P.-Å. Malmqvist, B. O. Roos, U Ryde, V. Veryazov, P.-O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrády, L. Seijo, Comput. Mater. Sci. 2003, 28, 222-239.
37. M. Douglas, N. M. Kroll, Ann. Phys. 1974, 82, 89-155.
38. B. A. Hess, Phys. Rev. A 1986, 33, 3742-3748.
39. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark, A. C. Borin, J. Phys. Chem. A 2008, 112, 11431-11435.
40. P. Pyykkö, O. Orama in Episodes from the History of the Rare Earth Elements (Eds.: C H. Evans), Kluwer, Dordrecht, 1996, pp. 1-12.