Ab initio MO study of structure and stability of X-3 (X = F, Cl, Br, I) in solution

Journal of Molecular Structure: THEOCHEM

Volumn 424, Issue 3, 1998, Pages 285-292

  Ogawa, Yasushi ^a   Takahashi, Ohgi ^a   Kikuchi, Osamu ^a  

^a UNIVERSITY OF TSUKUBA   (Japan)

Author keywords

Hypervalent; Solvent effects; Trihalide anions

Indexed keywords

EID: 0000069173     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00155-3     Document Type: Article

References (53)

1. A.I. Popov, in: V. Gutmann (Ed.), Halogen Chemistry, vol. 1, Academic Press, London, 1967, p. 225
2. A.J. Downs and C.J. Adams, in: J.C. Bailar, Jr. (Ed.), Comprehensive Inorganic Chemistry, vol. 2, Pergamon Press, Oxford, 1973, p. 1534.
3. B.S. Ault and L.J. Andrews, J. Am. Chem. Soc., 98 (1976) 1591; Inorg. Chem. 16 (1977) 2024.
4. B.S. Ault and L.J. Andrews, J. Am. Chem. Soc., 98 (1976) 1591; Inorg. Chem. 16 (1977) 2024.
5. B.S. Ault and L.J. Andrews, J. Am. Chem. Soc., 97 (1975) 3824; J.C. Evans and G.Y.-S. Lo, J. Chem. Phys., 44 (1966) 3638.
6. B.S. Ault and L.J. Andrews, J. Am. Chem. Soc., 97 (1975) 3824; J.C. Evans and G.Y.-S. Lo, J. Chem. Phys., 44 (1966) 3638.
7. B.S. Ault and L.J. Andrews, J. Chem. Phys., 64 (1976) 4853; W.P. Person, G.G. Anderson, J.N. Fordemwalt. H. Stammreich and R. Forneris, J. Chem. Phys., 35 (1961) 908.
8. B.S. Ault and L.J. Andrews, J. Chem. Phys., 64 (1976) 4853; W.P. Person, G.G. Anderson, J.N. Fordemwalt. H. Stammreich and R. Forneris, J. Chem. Phys., 35 (1961) 908.
9. W. Kiefer and H. Bernstein, Chem. Phys. Lett., 15 (1972) 5; F. Parret and N. Taylor, J. Inorg. Nucl. Chem., 32 (1970) 2458; W. Gabes and H. Gerding, J. Mol. Struct., 14 (1972) 267.
10. W. Kiefer and H. Bernstein, Chem. Phys. Lett., 15 (1972) 5; F. Parret and N. Taylor, J. Inorg. Nucl. Chem., 32 (1970) 2458; W. Gabes and H. Gerding, J. Mol. Struct., 14 (1972) 267.
11. W. Kiefer and H. Bernstein, Chem. Phys. Lett., 15 (1972) 5; F. Parret and N. Taylor, J. Inorg. Nucl. Chem., 32 (1970) 2458; W. Gabes and H. Gerding, J. Mol. Struct., 14 (1972) 267.
12. L.F. Olsson, Inorg. Chem., 24 (1985) 1398; G.E. Dunn and R.L. Benoit, Can. J. Chem.. 48 (1970) 674; J.C. Marchon and J. Badoz-Lambling, Bull. Soc. Chim. Fr., (1967) 4660; J.C. Marchon, C. R. Acad. Sci., C267 (1968) 1123; M. De Meyer, J.M. Levert and A. Banclef, Bull. Soc. Chim. Fr., (1983) 187. G.E Dunn and J.A. Pincock. Can. J. Chem., 55 (1977) 3726.
13. L.F. Olsson, Inorg. Chem., 24 (1985) 1398; G.E. Dunn and R.L. Benoit, Can. J. Chem.. 48 (1970) 674; J.C. Marchon and J. Badoz-Lambling, Bull. Soc. Chim. Fr., (1967) 4660; J.C. Marchon, C. R. Acad. Sci., C267 (1968) 1123; M. De Meyer, J.M. Levert and A. Banclef, Bull. Soc. Chim. Fr., (1983) 187. G.E Dunn and J.A. Pincock. Can. J. Chem., 55 (1977) 3726.
14. L.F. Olsson, Inorg. Chem., 24 (1985) 1398; G.E. Dunn and R.L. Benoit, Can. J. Chem.. 48 (1970) 674; J.C. Marchon and J. Badoz-Lambling, Bull. Soc. Chim. Fr., (1967) 4660; J.C. Marchon, C. R. Acad. Sci., C267 (1968) 1123; M. De Meyer, J.M. Levert and A. Banclef, Bull. Soc. Chim. Fr., (1983) 187. G.E Dunn and J.A. Pincock. Can. J. Chem., 55 (1977) 3726.
15. L.F. Olsson, Inorg. Chem., 24 (1985) 1398; G.E. Dunn and R.L. Benoit, Can. J. Chem.. 48 (1970) 674; J.C. Marchon and J. Badoz-Lambling, Bull. Soc. Chim. Fr., (1967) 4660; J.C. Marchon, C. R. Acad. Sci., C267 (1968) 1123; M. De Meyer, J.M. Levert and A. Banclef, Bull. Soc. Chim. Fr., (1983) 187. G.E Dunn and J.A. Pincock. Can. J. Chem., 55 (1977) 3726.
16. L.F. Olsson, Inorg. Chem., 24 (1985) 1398; G.E. Dunn and R.L. Benoit, Can. J. Chem.. 48 (1970) 674; J.C. Marchon and J. Badoz-Lambling, Bull. Soc. Chim. Fr., (1967) 4660; J.C. Marchon, C. R. Acad. Sci., C267 (1968) 1123; M. De Meyer, J.M. Levert and A. Banclef, Bull. Soc. Chim. Fr., (1983) 187. G.E Dunn and J.A. Pincock. Can. J. Chem., 55 (1977) 3726.
17. L.F. Olsson, Inorg. Chem., 24 (1985) 1398; G.E. Dunn and R.L. Benoit, Can. J. Chem.. 48 (1970) 674; J.C. Marchon and J. Badoz-Lambling, Bull. Soc. Chim. Fr., (1967) 4660; J.C. Marchon, C. R. Acad. Sci., C267 (1968) 1123; M. De Meyer, J.M. Levert and A. Banclef, Bull. Soc. Chim. Fr., (1983) 187. G.E Dunn and J.A. Pincock. Can. J. Chem., 55 (1977) 3726.
18. R.W. Ramette and R.W. Sanford, J. Am. Chem. Soc., 87 (1965) 5001; D.H. Turner, G.W. Flynn, N. Sutin and J.V. Beitz, J. Am. Chem. Soc., 94 (1972) 1554; G. Daniele, Gazz. Chim. Ital., 90 (1960) 1068; L.I. Katzin and E.J. Gerbert, J. Am. Chem. Soc., 77 (1955) 5814; G. Piccardi and R. Guidelli, J. Phys. Chem., 72 (1968) 2782; S. Lormeau and M.H. Mannebeck, Bull. Soc. Chim. Fr., (1966) 2576.
19. R.W. Ramette and R.W. Sanford, J. Am. Chem. Soc., 87 (1965) 5001; D.H. Turner, G.W. Flynn, N. Sutin and J.V. Beitz, J. Am. Chem. Soc., 94 (1972) 1554; G. Daniele, Gazz. Chim. Ital., 90 (1960) 1068; L.I. Katzin and E.J. Gerbert, J. Am. Chem. Soc., 77 (1955) 5814; G. Piccardi and R. Guidelli, J. Phys. Chem., 72 (1968) 2782; S. Lormeau and M.H. Mannebeck, Bull. Soc. Chim. Fr., (1966) 2576.
20. R.W. Ramette and R.W. Sanford, J. Am. Chem. Soc., 87 (1965) 5001; D.H. Turner, G.W. Flynn, N. Sutin and J.V. Beitz, J. Am. Chem. Soc., 94 (1972) 1554; G. Daniele, Gazz. Chim. Ital., 90 (1960) 1068; L.I. Katzin and E.J. Gerbert, J. Am. Chem. Soc., 77 (1955) 5814; G. Piccardi and R. Guidelli, J. Phys. Chem., 72 (1968) 2782; S. Lormeau and M.H. Mannebeck, Bull. Soc. Chim. Fr., (1966) 2576.
21. R.W. Ramette and R.W. Sanford, J. Am. Chem. Soc., 87 (1965) 5001; D.H. Turner, G.W. Flynn, N. Sutin and J.V. Beitz, J. Am. Chem. Soc., 94 (1972) 1554; G. Daniele, Gazz. Chim. Ital., 90 (1960) 1068; L.I. Katzin and E.J. Gerbert, J. Am. Chem. Soc., 77 (1955) 5814; G. Piccardi and R. Guidelli, J. Phys. Chem., 72 (1968) 2782; S. Lormeau and M.H. Mannebeck, Bull. Soc. Chim. Fr., (1966) 2576.
22. R.W. Ramette and R.W. Sanford, J. Am. Chem. Soc., 87 (1965) 5001; D.H. Turner, G.W. Flynn, N. Sutin and J.V. Beitz, J. Am. Chem. Soc., 94 (1972) 1554; G. Daniele, Gazz. Chim. Ital., 90 (1960) 1068; L.I. Katzin and E.J. Gerbert, J. Am. Chem. Soc., 77 (1955) 5814; G. Piccardi and R. Guidelli, J. Phys. Chem., 72 (1968) 2782; S. Lormeau and M.H. Mannebeck, Bull. Soc. Chim. Fr., (1966) 2576.
23. R.W. Ramette and R.W. Sanford, J. Am. Chem. Soc., 87 (1965) 5001; D.H. Turner, G.W. Flynn, N. Sutin and J.V. Beitz, J. Am. Chem. Soc., 94 (1972) 1554; G. Daniele, Gazz. Chim. Ital., 90 (1960) 1068; L.I. Katzin and E.J. Gerbert, J. Am. Chem. Soc., 77 (1955) 5814; G. Piccardi and R. Guidelli, J. Phys. Chem., 72 (1968) 2782; S. Lormeau and M.H. Mannebeck, Bull. Soc. Chim. Fr., (1966) 2576.
24. T.X. Wang, M.D. Kelley, J.N. Copper, R.C. Beckwith and D.W. Margerum, Inorg. Chem., 33 (1994) 5872; Yu.F. Artamonov and V.R. Gergert, Zh. Neorg. Khim., 22 (1977) 18.
25. T.X. Wang, M.D. Kelley, J.N. Copper, R.C. Beckwith and D.W. Margerum, Inorg. Chem., 33 (1994) 5872; Yu.F. Artamonov and V.R. Gergert, Zh. Neorg. Khim., 22 (1977) 18.
26. V.K. LaMer and M.H. Lewinsohn, J. Phys. Chem., 38 (1934) 171; D. Meyerstein and A. Treinin, Trans. Faraday Soc., 59 (1963) 1114; R.L. Benoit, M.F. Wilson and S.-Y. Lam, Can. J. Chem., 55 (1977) 792; G. Zimmerman and F.C. Strong, J. Am. Chem. Soc., 79 (1957) 2063; M.S. Sherrill and E.F. Izard, J. Am. Chem. Soc., 53 (1931) 1667; F. Hine and S. Inuta, Bull. Chem. Soc. Jpn., 41 (1968) 71.
27. V.K. LaMer and M.H. Lewinsohn, J. Phys. Chem., 38 (1934) 171; D. Meyerstein and A. Treinin, Trans. Faraday Soc., 59 (1963) 1114; R.L. Benoit, M.F. Wilson and S.-Y. Lam, Can. J. Chem., 55 (1977) 792; G. Zimmerman and F.C. Strong, J. Am. Chem. Soc., 79 (1957) 2063; M.S. Sherrill and E.F. Izard, J. Am. Chem. Soc., 53 (1931) 1667; F. Hine and S. Inuta, Bull. Chem. Soc. Jpn., 41 (1968) 71.
28. V.K. LaMer and M.H. Lewinsohn, J. Phys. Chem., 38 (1934) 171; D. Meyerstein and A. Treinin, Trans. Faraday Soc., 59 (1963) 1114; R.L. Benoit, M.F. Wilson and S.-Y. Lam, Can. J. Chem., 55 (1977) 792; G. Zimmerman and F.C. Strong, J. Am. Chem. Soc., 79 (1957) 2063; M.S. Sherrill and E.F. Izard, J. Am. Chem. Soc., 53 (1931) 1667; F. Hine and S. Inuta, Bull. Chem. Soc. Jpn., 41 (1968) 71.
29. V.K. LaMer and M.H. Lewinsohn, J. Phys. Chem., 38 (1934) 171; D. Meyerstein and A. Treinin, Trans. Faraday Soc., 59 (1963) 1114; R.L. Benoit, M.F. Wilson and S.-Y. Lam, Can. J. Chem., 55 (1977) 792; G. Zimmerman and F.C. Strong, J. Am. Chem. Soc., 79 (1957) 2063; M.S. Sherrill and E.F. Izard, J. Am. Chem. Soc., 53 (1931) 1667; F. Hine and S. Inuta, Bull. Chem. Soc. Jpn., 41 (1968) 71.
30. V.K. LaMer and M.H. Lewinsohn, J. Phys. Chem., 38 (1934) 171; D. Meyerstein and A. Treinin, Trans. Faraday Soc., 59 (1963) 1114; R.L. Benoit, M.F. Wilson and S.-Y. Lam, Can. J. Chem., 55 (1977) 792; G. Zimmerman and F.C. Strong, J. Am. Chem. Soc., 79 (1957) 2063; M.S. Sherrill and E.F. Izard, J. Am. Chem. Soc., 53 (1931) 1667; F. Hine and S. Inuta, Bull. Chem. Soc. Jpn., 41 (1968) 71.
31. V.K. LaMer and M.H. Lewinsohn, J. Phys. Chem., 38 (1934) 171; D. Meyerstein and A. Treinin, Trans. Faraday Soc., 59 (1963) 1114; R.L. Benoit, M.F. Wilson and S.-Y. Lam, Can. J. Chem., 55 (1977) 792; G. Zimmerman and F.C. Strong, J. Am. Chem. Soc., 79 (1957) 2063; M.S. Sherrill and E.F. Izard, J. Am. Chem. Soc., 53 (1931) 1667; F. Hine and S. Inuta, Bull. Chem. Soc. Jpn., 41 (1968) 71.
32. M.P. Bogaard, J. Peterson and A.D. Rae, Acta Crystallogr., Sect. B, 37 (1981) 1357; B.L. Allwood, P.I. Moysak, H.S. Rzepa and D.J. Williams, J. Chem. Soc., Chem. Commun., (1985) 1127; F.A. Cotton, G.E. Lewis and W. Schwetzer, Inorg. Chem., 25 (1986) 3528; R. Thomas and F.H. Moore, Acta Crystallogr., Sect. B., 36 (1980) 2869; K. Bender, I. Henning, D. Schweitz, K. Dietz, H. Dndress and H. Keller, J. Mol. Cryst. Liq. Cryst., 108 (1984) 359.
33. M.P. Bogaard, J. Peterson and A.D. Rae, Acta Crystallogr., Sect. B, 37 (1981) 1357; B.L. Allwood, P.I. Moysak, H.S. Rzepa and D.J. Williams, J. Chem. Soc., Chem. Commun., (1985) 1127; F.A. Cotton, G.E. Lewis and W. Schwetzer, Inorg. Chem., 25 (1986) 3528; R. Thomas and F.H. Moore, Acta Crystallogr., Sect. B., 36 (1980) 2869; K. Bender, I. Henning, D. Schweitz, K. Dietz, H. Dndress and H. Keller, J. Mol. Cryst. Liq. Cryst., 108 (1984) 359.
34. M.P. Bogaard, J. Peterson and A.D. Rae, Acta Crystallogr., Sect. B, 37 (1981) 1357; B.L. Allwood, P.I. Moysak, H.S. Rzepa and D.J. Williams, J. Chem. Soc., Chem. Commun., (1985) 1127; F.A. Cotton, G.E. Lewis and W. Schwetzer, Inorg. Chem., 25 (1986) 3528; R. Thomas and F.H. Moore, Acta Crystallogr., Sect. B., 36 (1980) 2869; K. Bender, I. Henning, D. Schweitz, K. Dietz, H. Dndress and H. Keller, J. Mol. Cryst. Liq. Cryst., 108 (1984) 359.
35. M.P. Bogaard, J. Peterson and A.D. Rae, Acta Crystallogr., Sect. B, 37 (1981) 1357; B.L. Allwood, P.I. Moysak, H.S. Rzepa and D.J. Williams, J. Chem. Soc., Chem. Commun., (1985) 1127; F.A. Cotton, G.E. Lewis and W. Schwetzer, Inorg. Chem., 25 (1986) 3528; R. Thomas and F.H. Moore, Acta Crystallogr., Sect. B., 36 (1980) 2869; K. Bender, I. Henning, D. Schweitz, K. Dietz, H. Dndress and H. Keller, J. Mol. Cryst. Liq. Cryst., 108 (1984) 359.
36. M.P. Bogaard, J. Peterson and A.D. Rae, Acta Crystallogr., Sect. B, 37 (1981) 1357; B.L. Allwood, P.I. Moysak, H.S. Rzepa and D.J. Williams, J. Chem. Soc., Chem. Commun., (1985) 1127; F.A. Cotton, G.E. Lewis and W. Schwetzer, Inorg. Chem., 25 (1986) 3528; R. Thomas and F.H. Moore, Acta Crystallogr., Sect. B., 36 (1980) 2869; K. Bender, I. Henning, D. Schweitz, K. Dietz, H. Dndress and H. Keller, J. Mol. Cryst. Liq. Cryst., 108 (1984) 359.
37. E.F. Riedel and R.D. Willett, Theor. Chim. Acta, 42 (1976) 237; P.A. Cahill, C.E. Dykstra and J.C. Martin, J. Am. Chem. Soc., 107 (1985) 6359; J.K. Burdett and C.J. Marsden, New J. Chem., 12 (1988) 797; C.S. Ewig and J.R. Van Wazer, J. Am. Chem. Soc., 112 (1990) 109; T. Kar and E.S. Marcos, Chem. Phys. Lett., 192 (1992) 14; A.B. Sannigrahi and S.D. Peyerimhoff, Chem. Phys. Lett., 141 (1987) 49.
38. E.F. Riedel and R.D. Willett, Theor. Chim. Acta, 42 (1976) 237; P.A. Cahill, C.E. Dykstra and J.C. Martin, J. Am. Chem. Soc., 107 (1985) 6359; J.K. Burdett and C.J. Marsden, New J. Chem., 12 (1988) 797; C.S. Ewig and J.R. Van Wazer, J. Am. Chem. Soc., 112 (1990) 109; T. Kar and E.S. Marcos, Chem. Phys. Lett., 192 (1992) 14; A.B. Sannigrahi and S.D. Peyerimhoff, Chem. Phys. Lett., 141 (1987) 49.
39. E.F. Riedel and R.D. Willett, Theor. Chim. Acta, 42 (1976) 237; P.A. Cahill, C.E. Dykstra and J.C. Martin, J. Am. Chem. Soc., 107 (1985) 6359; J.K. Burdett and C.J. Marsden, New J. Chem., 12 (1988) 797; C.S. Ewig and J.R. Van Wazer, J. Am. Chem. Soc., 112 (1990) 109; T. Kar and E.S. Marcos, Chem. Phys. Lett., 192 (1992) 14; A.B. Sannigrahi and S.D. Peyerimhoff, Chem. Phys. Lett., 141 (1987) 49.
40. E.F. Riedel and R.D. Willett, Theor. Chim. Acta, 42 (1976) 237; P.A. Cahill, C.E. Dykstra and J.C. Martin, J. Am. Chem. Soc., 107 (1985) 6359; J.K. Burdett and C.J. Marsden, New J. Chem., 12 (1988) 797; C.S. Ewig and J.R. Van Wazer, J. Am. Chem. Soc., 112 (1990) 109; T. Kar and E.S. Marcos, Chem. Phys. Lett., 192 (1992) 14; A.B. Sannigrahi and S.D. Peyerimhoff, Chem. Phys. Lett., 141 (1987) 49.
41. E.F. Riedel and R.D. Willett, Theor. Chim. Acta, 42 (1976) 237; P.A. Cahill, C.E. Dykstra and J.C. Martin, J. Am. Chem. Soc., 107 (1985) 6359; J.K. Burdett and C.J. Marsden, New J. Chem., 12 (1988) 797; C.S. Ewig and J.R. Van Wazer, J. Am. Chem. Soc., 112 (1990) 109; T. Kar and E.S. Marcos, Chem. Phys. Lett., 192 (1992) 14; A.B. Sannigrahi and S.D. Peyerimhoff, Chem. Phys. Lett., 141 (1987) 49.
42. E.F. Riedel and R.D. Willett, Theor. Chim. Acta, 42 (1976) 237; P.A. Cahill, C.E. Dykstra and J.C. Martin, J. Am. Chem. Soc., 107 (1985) 6359; J.K. Burdett and C.J. Marsden, New J. Chem., 12 (1988) 797; C.S. Ewig and J.R. Van Wazer, J. Am. Chem. Soc., 112 (1990) 109; T. Kar and E.S. Marcos, Chem. Phys. Lett., 192 (1992) 14; A.B. Sannigrahi and S.D. Peyerimhoff, Chem. Phys. Lett., 141 (1987) 49.
43. (a) G.L. Heard, C.J. Marsden and G.E. Scuseria, J. Phys. Chem.. 96 (1992) 4359;
44. (b) T.G. Wright and E.P.F. Lee. Mol. Phys., 79 (1993) 995:
45. (c) J.J. Novoa, F. Mota and S. Alvarez, J. Phys. Chem., 92 (1988) 6561.
46. O. Kikuchi, T. Matsuoka, H. Sawahata and O. Takahashi, J. Mol. Struct. (Theochem), 305 (1994) 79; O. Takahashi, H. Sawahata, Y. Ogawa and O. Kikuchi, J. Mol. Struct. (Theochem), 393 (1997) 141.
47. O. Kikuchi, T. Matsuoka, H. Sawahata and O. Takahashi, J. Mol. Struct. (Theochem), 305 (1994) 79; O. Takahashi, H. Sawahata, Y. Ogawa and O. Kikuchi, J. Mol. Struct. (Theochem), 393 (1997) 141.
48. S. Huzinaga, J. Andzelm, M. Klobukowski, E. Radzio-Andzelm, Y. Sakai and H. Tatewaki, Gaussian Basis Sets for Molecular Calculations, Elsevier, Amsterdam, 1984; the exponents in the diffuse functions were set as 1/3 of the smallest exponent of the s and p valence orbitals.
49. M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro, W.J. Hehre, J. Am. Chem. Soc. 104 (1982) 2797.
50. M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. DeFrees, J.A. Pople, J. Chem. Phys. 77 (1982) 3654.
51. M.J. Frisch, J.A. Pople, J.S. Binkley, J. Chem. Phys. 80 (1984) 3265.
52. R. Robbiani, J.L. Franklin, J. Am. Chem. Soc. 101 (1979) 764.
53. J.L. Franklin, J.G. Dillard, H.M. Bosenstock, J.T. Heron, K. Draxl and F.H. Field, Ionization Potentials, Appearance Potentials and Heats of Formation of Gaseous Positive Ions, National Bureau of Standards, Washington, DC, 1969, No. 26.