Valence bond structures for some molecules with four singly-occupied active-space orbitals: Electronic structures, reaction mechanisms, metallic orbitals

Theoretical and Computational Chemistry

Volumn 10, Issue , 2002, Pages 349-378

  Harcourt, Richard D ^a  

^a UNIVERSITY OF MELBOURNE   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

NITROGEN DERIVATIVE;

CHEMICAL BOND; DECOMPOSITION; DISSOCIATION; ELECTRON TRANSPORT; GEOMETRY; ISOMERISM; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; REVIEW;

EID: 0036921814     PISSN: 13807323     EISSN: None     Source Type: Book Series    
DOI: 10.1016/s1380-7323(02)80013-9     Document Type: Review

References (86)

1. C.A. Coulson, Revs. Mod. Phys. 32 (1960) 170.
2. R.D. Harcourt, Qualitative Valence Bond Descriptions of Electron-Rich Molecules, Lecture Notes in Chemistry, Springer-Verlag, Berlin 1982, Vol. 30.
3. R.D. Harcourt in (a) Valence Bond Theory and Chemical Structure, D.J. Klein, N. Trinajstić, (eds.) Elsevier New York 1990, p. 251.
4. Quantum Mechanical Methods in Main-Group Chemistry, (T.M. Klapötke, A. Schulz) Wiley, Chichester 1998, p. 217.
5. Pauling's Legacy- Modern Theory (Modelling) of Chemical Bonding, Z.B. Maksić, W.J. Orville-Thomas, (eds.) Elsevier, New York 1999, p. 443.
6. R.D. Harcourt, Eur. J. Inorg. Chem. (2000) 1901 and Refs. 6(a)-(6f) therein. (Omit "thermal" on p. 1906.) See also Ref. [6] below for a recent review of use of other qualitative VB methods.
7. A. Schulz, Trends in Inorg. Chem. 6 (1999) 137.
8. A.C. Pavão, C.A. Taft, T.C.F. Guimarães, M.B.C. Leão, J.R. Mohallem and W.A. Lester, Jr. J. Phys. Chem. (A) 105 (2001) 5.
9. C.A. Coulson and I. Fischer, Phil. Mag. 40 (1949) 396.
10. T. Pasinszki and N.P.C. Westwood, (a) J. Am. Chem. Soc. 117 (1995) 8425 (b) J. Chem. Phys. 103 (1995) 3335.
11. T. Pasinszki and N.P.C. Westwood, (a) J. Am. Chem. Soc. 117 (1995) 8425 (b) J. Chem. Phys. 103 (1995) 3335.
12. T.M. Klapötke, J. Mol. Struct. Theochem. 499 (2000) 99 and Refs. [8-17] therein.
13. R.D. Harcourt and A. Schulz, J. Phys. Chem. (A) 104 (2000) 6510.
14. 2O.
15. 3.
16. R.D. Harcourt, J. Mol. Struct. (Theochem) 300 (1993) 245.
17. T.M. Klapötke, Chem. Ber./Recueil 130 (1997) 443.
18. (a) I. Langmuir, Science, 51 (1929) 605.
19. (b) L. Pauling, J. Chem. Soc. (1948) 1461.
20. R.D. Harcourt and J.F. Sillitoe, Aust. J. Chem. 27 (1974) 691.
21. P.R. Bunker, B.M. Landsberg and B.P. Winnewisser, J. Mol. Spectr. 74 (1979) 19.
22. L. Pauling, The Nature of the Chemical Bond, 3rd edition, Cornell 1960.
23. R.D. Harcourt, J. Mol. Struct. 12 (1972) 351.
24. P.C. Hiberty in Valence Bond Theory and Chemical Structure, D.J. Klein, N. Trinajstić, (eds.) Elsevier New York 1990, p. 221.
25. R.D. Harcourt and N. Hall, J. Mol. Struct. (Theochem) 342 (1995) 59 and Refs. [66-69 therein].
26. D.L. Cooper, J. Gerratt and M. Raimondi in Pauling's Legacy- Modern Theory (Modelling) of Chemical Bonding, Z.B. Maksić, W.J. Orville-Thomas, (eds.) Elsevier, New York 1999, p. 537 and Refs. therein.
27. N.O.J. Malcolm and J.W. McDouall, J. Comput. Chem. 15 (1994) 1365.
28. R.D. Harcourt, J. Mol. Struct. (Theochem) 259 (1992) 155.
29. R.M. Parrondo, P. Karafiloglou, R.R. Papparlado and E. Sanchez-Marcos, J. Phys. Chem. 99 (1995) 6461.
30. R. McWeeny, Coulson's Valence, 3rd edition. Oxford University Press, 1979, p. 230.
31. A. Schulz and T.M. Klapötke, Inorg. Chem. 35 (1996) 4791.
32. G. Maier, M. Naumann, H.P. Reisenauer and J. Eckwert, Angew. Chem. Int. Ed. Engl. 35 (1996) 1696.
33. (a) C. Thomson and B. Wishart, Theor. Chim. Acta, 35 (1974) 361. Odd-electron densities: N, 0.648; O, 0.099
34. P.P. Wolynec, UHF/cc-pVQZ, Gaussian 94, private communication. Spin densities: N, 0.865; O, 0.412
35. R.D. Harcourt, see text.
36. T.M. Klapötke and R.D. Harcourt, J. Mol. Struct. (Theochem) 541 (2001) 237.
37. M.-J. Crawford and T.M. Klapötke, Inorg. Chem. 38 (1999) 3006.
38. R.D. Harcourt, F. Wang and T.M. Klapötke, J. Mol. Model. (2001) in press.
39. F. Wang and R.D. Harcourt, J. Phys. Chem. (A) 104 (2000) 1304.
40. (a) R.D. Harcourt and N. Hall, J. Mol. Struct. (Theochem) 342 (1995) 59;
41. 369 (1996) 217.
42. (b) R.D. Harcourt, J. Mol. Struct. (Theochem) 398-399 (1997) 93.
43. (a) R.D. Harcourt and R.D. Little, J. Am. Chem. Soc. 104 (1984) 41 and Refs. 5-8 therein.
44. (b) R.D. Harcourt, (2001), submitted for publication.
45. (a) M.T. Nguyen, A.K. Chandra, S. Sakai and K. Morokuma, J. Org. Chem. 64 (1999) 65.
46. (b) K. Sakata, J. Phys. Chem. A 104 (2000) 10001.
47. P.B. Karadakov, D.L. Cooper and J. Gerratt, Theoret. Chem. Acc. 100 (1998) 222.
48. (a) F. Bernardi, M. Olivucci, J.J.W. McDouall and M.A. Robb, J. Am. Chem. Soc. 109 (1987) 544.
49. (b) D.L. Cooper, M.A. Robb and I. Williams, Chem. Brit. 26 (1990) 1085, in which the discussion for 1,3-dipolar cycloadditions is identical to one of those described in Ref. 34 above.
50. T.M. Klapötke, G. McIntyre and A. Schulz, J. Chem. Soc., Dalton Trans. (1996) 3237.
51. (a) A.A. Korkin, J. Leszczynski and R.J. Bartlett, J. Phys. Chem. 101 (1996) 19840.
52. (b) A.A. Korkin, A. Lowrey, J. Leszczynski, D.B. Lempert and R.J. Bartlett, J. Phys. Chem. A 101 (1997) 2709.
53. T.M. Klapötke and A. Schulz, Inorg. Chem. 35 (1996) 7897.
54. D.S. McClure, Rad. Res. Suppl. 2 (1960) 218.
55. (a) R.D. Harcourt, (a) Int. J. Quantum Chem., Quantum Biol. Symp. 4, (1977) 143. (Omit "singly occupied" from line 12 of p. 145.)
56. (b) Chem. Phys. Letts. 167 (1990) 374 and Refs. 4-9 and 12 therein.
57. (a) R.D. Harcourt, Int. J. Quantum Chem. 63 (1997) 547.
58. (b) R.D. Harcourt and N. Pyper, Int. J. Quantum Chem. 68 (1998) 129.
59. M. Green and J.W. Linnett, J. Chem. Soc. (1960) 4959.
60. R.D. Harcourt, J. Chem. Ed. 62 (1985) 99.
61. J.P. Collman, R.R. Gagne, C.A. Reed, T.R. Halbert, G. Lang and W.T. Robinson, J. Am. Chem. Soc. 97 (1975) 1427.
62. (a) R.D. Harcourt, J. Inorg. Nucl. Chem. 39 (1977) 243.
63. A. van der Putten, A. Elzing, W. Visscher and R.D. Harcourt, J. Mol. Struct. (Theochem) 180 (1988) 309.
64. C.P. Byrman and J.H. van Lenthe, Int. J. Quantum Chem. 58 (1996) 351.
65. See also R. McWeeny, J. Mol. Struct. (Theochem) 229 (1991) 29.
66. (a) R.D. Harcourt, F.L. Skrezenek, R.H. Flegg and R.M. Wilson, J. Chem. Soc. Faraday Trans. 82 (1986) 495
67. (b) Ref. [3b] and Refs. [43,44,52] therein.
68. B.J. Finlayson-Pitts and J.N. Pitts, Jr., Chemistry of the Upper Atmosphere, Academic Press, San Diego, 2000, p. 91 and Refs. therein.
69. R.D. Harcourt, (a) J. Mol. Struct. (Theochem) 169 (1988) 193.
70. (b) idem. 186 (1989) 131.
71. (c) Croat. Chem. Acta, 64 (1991) 399.
72. N. Kitajima, N. Tamura, H. Amagai, H. Fukui, Y. Moro-oka, Y. Mizutani, T. Kitagawa, R. Mathur, K. Heerwegh, C.A. Reed, C.R. Randall, L. Que Jr., and K. Tatsumi, J. Am. Chem. Soc. 116 (1994) 9071.
73. F. Cacace, R. Cipollini, G. de Petris and M. Rosi, J. Am. Chem. Soc. 128 (2001) 478.
74. L. Pauling, J. Solid. State Chem. 54 (1984) 297.
75. J.R. Mohallem, R.O. Vianna, A.D. Quintão, A.C. Pavão and R. McWeeny, Z. for physik D- atoms, molecules and clusters, 42 (1997) 135.
76. R.D. Harcourt, J. Phys. B, 7 (1974) L41-45.
77. R.D. Harcourt and W. Roso, Canad. J. Chem. 56 (1978) 1093.
78. V. Bachler, Theor. Chem. Acc. 92 (1997) 223, and Refs. [55,56] therein.
79. I,III should be -0.0964774 and +0.0896127, respectively.
80. (b) Int. J. Quantum. Chem. 60 (1996) 553.
81. R.D. Harcourt, J. Chem. Soc. Faraday Trans. 88 (1992) 1119.
82. R.D. Harcourt, K.P. Ghiggino, G.D. Scholes and R.P. Steer, J. Chem. Phys. 109 (1998) 1310.
83. R.L. DeKock, 201st ACS Meeting, Atlanta, GA., American Chemical Society 1991, Abstract 200 CHED.
84. R.D. Harcourt, J. Mol. Struct. (THEOCHEM) 206 (1990) 253.
85. (a) R.D. Harcourt and P.P. Wolynec, J. Phys. Chem. A, (a) 104 (2000) 2138, 2144.
86. (b) 105 (2001) 4974.