The first row anomaly and recoupled pair bonding in the halides of the late p-block elements

Accounts of Chemical Research

Volumn 46, Issue 2, 2013, Pages 359-368

  Dunning, Thom H ^a   Woon, David E ^a   Leiding, Jeff ^a   Chen, Lina ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84874069775     PISSN: 00014842     EISSN: 15204898     Source Type: Journal    
DOI: 10.1021/ar300154a     Document Type: Article

References (44)

1. Miessler, G. L.; Tarr, D. A. Inorganic Chemistry, 3 rd ed.; Pearson Prentice Hall: Upper Saddle River, NJ, 1991.
2. Musher, J. I. The chemistry of hypervalent molecules Angew. Chem., Int. Ed. Engl. 1969, 8, 54-68
3. Kutzelnigg, W. Chemical bonding in higher main group elements Angew. Chem., Int. Ed. Engl. 1984, 23, 272-295
4. Woon, D. E.; Dunning, T. H., Jr. A comparison between polar covalent bonding and hypervalent recoupled pair bonding in chalcogen halide species {O,S,Se}×{F,Cl,Br} Mol. Phys. 2009, 107, 991-998
5. n (n = 1-6) J. Phys. Chem. A 2009, 113, 7915-7926
6. n (n = 1-7) molecules: Further insight into the electronic structure of hypervalent molecules and recoupled pair bonds J. Phys. Chem. A 2009, 113, 12645-12654
7. n (n = 1-5) J. Phys. Chem. A 2010, 114, 8845-8851
8. n -1Cl (n = 1-6): A quantum chemical study J. Phys. Chem. A 2011, 115, 329-341
9. n (n = 1-6): A quantum chemical study J. Phys. Chem. A 2011, 115, 4757-4764
10. Woon, D. E.; Dunning, T. H., Jr. Hypervalency and recoupled pair bonding in the p-block elements Comput. Theor. Chem. 2011, 963, 7-12
11. 2 J. Phys. Chem. A 2012, 116, 1655-1662
12. Takeshita, T.; Dunning, T. H., Jr. Private communication.
13. Goddard, W. A., III; Dunning, T. H., Jr.; Hunt, W. J.; Hay, P. J. Generalized valence bond description of bonding in low-lying states of molecules Acc. Chem. Res. 1973, 6, 368-376
14. Goddard, W. A., III; Harding, L. B. The description of chemical bonding from ab initio calculations Annu. Rev. Phys. Chem. 1978, 29, 363-396
15. Pauling, L. Nature of the chemical bond; Cornell University Press: Ithaca, NY, 1960.
16. Werner, H.-J.; Knowles, P. J. An efficient internally contract multiconfiguration-reference configuration interaction method J. Chem. Phys. 1988, 89, 5803-5814
17. Ragavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. A fifth-order perturbation comparison of electron correlation theories Chem. Phys. Lett. 1989, 157, 479-483
18. Knowles, P. J.; Hampel, C.; Werner, H.-J. Coupled cluster theory for high spin, open shell reference wave functions J. Chem. Phys. 1993, 99, 5219-5227
19. Langhoff, S. R.; Davidson, E. R. Configuration interaction calculations on the nitrogen molecule Int. J. Quantum Chem. 1974, 8, 61-72
20. Dunning, T. H., Jr. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen J. Chem. Phys. 1989, 90, 1007-1023
21. Dunning, T. H., Jr.; Peterson, K. A.; Wilson, A. K. Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited J. Chem. Phys. 2001, 114, 9244-9253
22. Gerratt, J; Cooper, D. L.; Karadakov, P. B.; Raimondi, M. Modern valence bond theory Chem. Soc. Rev. 1997, 87-100 and references therein
23. Thorsteinsson, T.; Cooper, D. L. An overview of the CASVB approach to modern valence bond calculations. In Quantum Systems in Chemistry and Physics. Vol. 1: Basic problems and models systems; Hernández-Laguna, A.; Maruani, J.; McWeeny, R.; Wilson, S., Eds.; Kluwer: Dordrecht, 2000;, pp 303-326.
24. Roos, B. O. The complete active space SCF method in a fock-based super-CI formulation Int. J. Quantum Chem. 1980, S14, 175-189 and references therein
25. Ruedenberg, K.; Schmidt, M. W.; Gilbert, M. M.; Elbert, S. T. Are atoms intrinsic to molecular electronic wavefunctions? Chem. Phys. 1982, 71, 41-49 and other papers in the series
26. Werner, H.-J.; Knowles, P. J.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. Molpro, version 2009.1; University College Cardiff Consultants Ltd.: Cardiff, UK, 2009.
27. Pimentel, G. C. The bonding of trihalide and bifluoride ions by molecular orbital theory J. Chem. Phys. 1951, 19, 446-448
28. 4 J. Am. Chem. Soc. 1949, 85, 112-113
29. Ponec, R.; Yuzhakov, G.; Cooper, D. L. Multicenter bonding and the structure of electron-rich molecules. Model of three-center four-electron bonding reconsidered Theor. Chem. Acc. 2004, 112, 419-430
30. McGrady, G. S.; Steed, J. W. Hypervalent compounds. In Encyclopedia of Inorganic Chemistry 2; King, R. B., Ed.; John Wiley and Sons: Chichester, 2006.
31. Schleyer, P. v. R. Hypervalent compounds Chem. Eng. News 1984, 62, 4
32. Grant, D. J.; Matus, M. H.; Dixon, D. A.; Francisco, J. S.; Christe, K. O. Bond dissociation energies in second row compounds J. Phys. Chem. A 2008, 112, 3145-3156
33. Dixon, D. A; Arduengo, A. J., III. Periodic trends in the edge and vertex inversion barriers for tricooridinate pnictogen hydrides and fluorides J. Am. Chem. Soc. 1987, 109, 338-341
34. 3 J. Chem. Phys. 1977, 66, 5769-5776
35. 3. A theoretical study J. Chem. Phys. 1980, 73, 3939-3943
36. Dixon, D. A.; Arduengo, A. J., III; Fukunaga, T. A new inversion process at Group VA (Group 15) elements. Edge inversion through a planar T-shaped structure J. Am. Chem. Soc. 1986, 108, 2461-2462
37. Arduengo, A. J., III; Dixon, D. A.; Roe, D. C. Direct determination of the barrier to edge inversion at trivalent phosphorus. Verification of the edge inversion mechanism J. Am. Chem. Soc. 1986, 108, 6821-6823
38. Arduengo, A. J., III; Stewart, C. A.; Davidson, F.; Dixon, D. A.; Becker, J. Y.; Culley, S. A.; Mizen, M. B. The synthesis, structure and chemistry of 10-Pn-3 systems: Tricoordinate hypervalent pnictogen compounds J. Am. Chem. Soc. 1987, 109, 627
39. Edgecombe, K. E. A topological electron density analysis of tricoordinate phosphorus inversion process J. Mol. Struct.: THEOCHEM 1991, 226, 157-179
40. Creve, S.; Nguyen, M. T. Inversion processes in phosphines and their radical cations: When is a pseudo-Jahn-Teller effect operative? J. Phys. Chem. A 1998, 102, 6549-6557
41. Akiba, K., Ed. Chemistry of Hypervalent Compounds; Wiley-VCH: New York, 1999.
42. 3 reaction: A molecule-molecule reaction without entrance barrier J. Chem. Phys. 2007, 127, 101101
43. 3 reaction J. Chem. Phys. 2008, 128, 104317
44. 2 analogue: Role of recoupled pair bonding J. Phys. Chem. A 2012, 116, 5247-5255