31P-31P spin-spin coupling constants for pnicogen homodimers

Chemical Physics Letters

Volumn 512, Issue 4-6, 2011, Pages 184-187

  Del Bene, Janet E ^a   Alkorta, Ibon ^b   Sanchez Sanz, Goar ^b   Elguero, José ^b  

^a YOUNGSTOWN STATE UNIVERSITY   (United States)

^b INSTITUTO DE QUÍMICA MÉDICA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; COUPLING CONSTANTS; HOMODIMERS; HYDROGEN-BONDED COMPLEXES; PNICOGENS; QUADRATIC DEPENDENCE; SPIN-SPIN COUPLING CONSTANTS; SYSTEMATIC INVESTIGATIONS;

BINDING ENERGY; CALCULATIONS; HYDROGEN; HYDROGEN BONDS;

COMPLEXATION;

EID: 80051794745     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.07.043     Document Type: Article

References (37)

1. S. Bauer, S. Tschirscwitz, P. Lönnecke, R. Franck, B. Kirchner, M.L. Clarke, and E. Hey-Hawkins Eur. J. Inorg. Chem. 2009 2776
2. R.D. Jackson, S. James, A. Guy Orpen, and P.G. Pringle J. Organomet. Chem. 458 1993 C3
3. M.R. Sundberg, R. Uggla, C. Viñas, F. Teixidor, S. Paavola, and R. Kivekäs Inorg. Chem. Commun. 10 2007 713
4. S. Zahn, R. Franck, E. Hey-Hawkins, and B. Kirchner Chem. Eur. J. 17 2011 6034
5. S. Tschirscwitz, P. Lönnecke, and E. Hey-Hawkins Dalton Trans. 2007 1377
6. J.E. Del Bene, I. Alkorta, and J. Elguero Phys. Chem. Chem. Phys. 13 2011 13951
7. J.E. Del Bene, I. Alkorta, J. Elguero. J. Phys. Chem. A, in press, doi:10.1021/jp203576j.
8. J.E. Del Bene, J. Elguero, in: J. Leszczynski (Ed.), Computational Chemistry: Reviews of Current Trends, vol. 10, World Scientific Publishing Co. Pte, Ltd., Singapore, 2006, pp. 229-264.
9. J.E. Del Bene, J. Elguero, and I. Alkorta J. Phys. Chem. A 111 2007 3416
10. J.E. Del Bene, I. Alkorta, and J. Elguero Magn. Reson. Chem. 46 2008 457
11. J.E. Del Bene, S.A. Perera, R.J. Bartlett, I. Alkorta, J. Elguero, O. Mó, and M. Yáñez J. Phys. Chem. A 106 2002 9331
12. J.E. Del Bene, I. Alkorta, and J. Elguero J. Phys. Chem. A 114 2010 12958
13. J.E. Del Bene, I. Alkorta, and J. Elguero Chem. Phys. Lett. 208 2011 6
14. J.E. Del Bene, I. Alkorta, and J. Elguero J. Phys. Chem. A 113 2009 8359
15. J.E. Del Bene, I. Alkorta, and J. Elguero J. Phys. Chem. A 113 2009 10327
16. J.A. Pople, J.S. Binkley, and R. Seeger J. Quantum Chem. Quantum Chem. Symp. 10 1976 1
17. R. Krishnan, and J.A. Pople Int. J. Quantum Chem. 14 1978 91
18. R.J. Bartlett, and D.M. Silver J. Chem. Phys. 62 1975 3258
19. R.J. Bartlett, and G.D. Purvis Int. J. Quantum Chem. 14 1978 561
20. J.E. Del Bene J. Phys. Chem. 97 1993 107
21. T.H. Dunning Jr. J. Chem. Phys. 90 1989 1007
22. D.E. Woon, and T.H. Dunning Jr. J. Chem. Phys. 103 1995 4572
23. M.J. Frisch et al., Gaussian 09, Gaussian, Inc., Wallingford, CT, 2009.
24. R.F.W. Bader J. Halpen, M.L.H. Green, Atoms in Molecules: A Quantum Theory, The International Series of Monographs of Chemistry 1990 Clarendon Press Oxford
25. P.L.A. Popelier, Atoms in Molecules: An Introduction, Prentice Hall, 2000
26. AIMPAC: F.W. Bieger-Konig, R.F.W. Bader, and T.H. Tang J. Comput. Chem. 3 1982 317
27. T.A. Keith, AIMAll Program, Version 11.04.03.
28. S.A. Perera, H. Sekino, and R.J. Bartlett J. Chem. Phys. 101 1994 2186
29. S.A. Perera, M. Nooijen, and R.J. Bartlett J. Chem. Phys. 104 1996 3290
30. A. Schäfer, H. Horn, and R. Ahlrichs J. Chem. Phys. 97 1992 2571
31. J.E. Del Bene, J. Elguero, I. Alkorta, M. Yañez, and O. Mó J. Phys. Chem. A 110 2006 9959
32. S. Kirpekar, H.J.Aa. Jensen, and J. Oddershede Chem. Phys. 188 1994 171
33. J.F. Stanton, et al., ACES II is a Program Product of the Quantum Theory Project, University of Florida, Integral packages included are VMOL (J. Almlof, P.R. Taylor), VPROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J.A. Jensen, P. Jorgensen, J. Olsen, P.R. Taylor), Brillouin-Wigner Perturbation Theory was Implement by J. Pittner.
34. I. Mata, I. Alkorta, E. Molins, and E. Espinosa Chem. Eur. J. 16 2010 2442
35. J.E. Del Bene, J. Elguero, and I. Alkorta J. Phys. Chem. A 114 2010 5205
36. J.E. Del Bene, J. Elguero, I. Alkorta, M. Yáñez, and O. Mó J. Phys. Chem. A 110 2006 9959
37. J.E. Del Bene, and J. Elguero J. Phys. Chem. A 110 2006 12543