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Quantum-chemical calculations of electronic structures and molecular properties within the framework of approximate schemes of zero differential overlap. II. Results of specific calculations of molecular properties within the framework of semiempirical ZDO schemes

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Literature Cited

  1. N. M. Klimenko, A. S. Zyubin, and O. P. Charkin, Zh. Strukt. Khim.,18, 348 (1977).

    Google Scholar 

  2. D. W. Clack, N. S. Hush, and J. R. Yandle, J. Chem. Phys.,57, 3503, (1972).

    Google Scholar 

  3. D. W. Clack, Mol. Phys.27, 1513 (1974).

    Google Scholar 

  4. J. M. Sichel and M. A. Whitehead, Theor. Chim Acta.,7, 32, (1967);11, 220, 239, 254, 263, (1968).

    Google Scholar 

  5. R. J. Boyd and M. A. Whitehead, J. Chem Soc. A, 2598 (1969); J. Chem. Soc. Dalton Trans., I, 73, 78, 81 (1972).

  6. M. J. S. Dewar and G. Klopman, J. Am. Chem. Soc.,89, 3089 (1967).

    Google Scholar 

  7. N. C. Baird and M. J. S. Dewar, J. Chem. Phys.,50, 1262, 1275 (1969).

    Google Scholar 

  8. H. Fischer and H. Kollmar, Theor. Chim. Acta,.13, 213 (1969);16, 163 (1970).

    Google Scholar 

  9. G. Klopman and R. Polak, Theor. Chim. Acta,22, 130 (1971)25, 223 (1972).

    Google Scholar 

  10. R. C. Bingham, M. J. S. Dewar, and H. D. Lo, J. Am. Chem. Soc.,97, 1285, 1294, 1302, 1307 (1975).

    Google Scholar 

  11. M. J. S. Dewar, H. D. Lo, and C. A. Ramsden, J. Am. Chem. Soc.,97, 1312 (1975).

    Google Scholar 

  12. H. J. Hoffmann and P. Birner, Chem. Phys. Lett.,37, 608 (1976).

    Google Scholar 

  13. J. A. Pople, D. P. Santry, and G. A. Segal, J. Chem. Phys.,43, S 129, S136 (1965).

    Google Scholar 

  14. J. A. Pople, D. L. Beveridge, and P. A. Dobosh, J. Chem. Phys.,47, 2026 (1967).

    Google Scholar 

  15. R. D. Brown and J. B. Peel, Aust. J. Chem.,21, 2604, 2617 (1968).

    Google Scholar 

  16. J. A. Pople and D. L. Beveridge, Approximate Molecular Orbital Theory, New York (1970).

  17. J. Del Bene and H. Jaffe, J. Chem. Phys.,48, 1807, 4050 (1968);49, 1221 (1968);50, 1126 (1969).

    Google Scholar 

  18. H. M. Chang, H. H. Jaffe, and C. A. Masmanidis, J. Phys. Chem.,79, 1109, 1118 (1975).

    Google Scholar 

  19. P. Carsky, J. Kuhn, and R. Zahradnik, J. Mol. Strukt.,55, 120 (1975).

    Google Scholar 

  20. N. M. Klimenko, Int. Ser., The Structure of Molecules and the Chemical Bond, Vol. 6, Quantum-Chemical Calculations for Complex Compounds of the Transition Metals [in Russian], Moscow (1978).

  21. J. A. Pople and G. A. Segal, J. Chem. Phys.,44, 3289 (1966).

    Google Scholar 

  22. D. P. Santry, J. Am. Chem. Soc.,90, 3309 (1968).

    Google Scholar 

  23. D. W. Clack, J. Chem. Soc. Farad. Trans., II, 1672 (1972).

    Google Scholar 

  24. J. T. Gleghorn and F. W. McConkey, J. Mol. Struct.,.29, 133 (1975).

    Google Scholar 

  25. A. R. Gregory, Chemical and Biochemical Reactivity, International Symposium, Jerusalem 1973, Vol. VI, Jerusalem (1974), 23 R/8377, No. 6.

  26. R. Sustmann, J. E. Williams, M. J. S. Dewar, L. C. Allen, and P. von Schleyer, J. Am. Chem. Soc.,91, 5350 (1969).

    Google Scholar 

  27. J. F. Labarre and C. Leibovici, J. Chim. Phys., 541 (1972).

  28. L. Wharton, R. A. Berg, and W. Klemperer, J. Chem. Phys.,39, 2023 (1963).

    Google Scholar 

  29. D. E. Mann, G. B. Calder, B. White, et al., J. Chem. Phys.,46, 1138 (1967);51, 2093 (1969).

    Google Scholar 

  30. R. M. Hauge, J. L. Margrave, and A. S. Kanaan, J. Chem. Soc., Faraday Trans, II,71, 1082 (1975).

    Google Scholar 

  31. J. L. Gole, J. Chem. Phys.,58, 837 (1973).

    Google Scholar 

  32. L. V. Vilkov, N. G. Rambidi, and V. P. Spiridonov, Zh. Strukt. Khim.,8, 786 (1967).

    Google Scholar 

  33. A. V. Bandura, N. P. Novoselov, and R. A. Évarestov, Teor. Éksp. Khim.,12, 598 (1976)

    Google Scholar 

  34. A. I. Boldyrev, Candidate's Thesis, Chemistry Department, Moscow State University, Moscow (1978).

  35. E. L. Wagner, Theor. Chim. Acta,32, 295 (1974).

    Google Scholar 

  36. A. I. Boldyrev, O. P. Charkin, and V. I. Avdeev, Zh. Strukt. Khim.,19, 352 (1978).

    Google Scholar 

  37. A. Veillard, Chem. Phys. Lett.,33, 15 (1975).

    Google Scholar 

  38. M. J. S. Dewar and M. C. Kohn, J. Am. Chem. Soc.94, 2705 (1972).

    Google Scholar 

  39. D. H. Liskow, C. F. Bender, and H. F. Schaefer III, J. Chem. Phys.,57, 4509 (1972).

    Google Scholar 

  40. H. J. Hoffman and P. Birner, Z. Chem.,15, 23 (1975).

    Google Scholar 

  41. P. Birner, H. J. Köhler, and C. Weiss, Chem. Phys. Lett.,27, 347 (1974).

    Google Scholar 

  42. R. Sustmann, J. E. Williams, M. J. S. Dewar, L. C. Allen, and P. von Schleyer, J. Am. Chem. Soc.,91, 5350 (1969).

    Google Scholar 

  43. R. B. Davidson, W. L. Jorgensen, and L. C. Allen, J. Am. Chem. Soc.,92, 794 (1970).

    Google Scholar 

  44. M. J. S. Dewar and C. A. Ramsden, J. Chem. Soc. Chem. Commun., 18, 688 (1973).

    Google Scholar 

  45. A. L. Companion, Theor. Chim. Acta,25, 268 (1972).

    Google Scholar 

  46. V. I. Baranovskii, O. V. Sizova, and A. I. Stetsenko, Teor. Éksp. Khim.,9, 435 (1973).

    Google Scholar 

  47. J. L. Bloor and D. L. Breen, J. Am. Chem. Soc.,89, 6835 (1967), J. Phys. Chem.,72, 716 (1968).

    Google Scholar 

  48. I. H. Hillier and J. Kendrick, J. Chem. Soc., Farad, Trans. II, 1906 (1975).

    Google Scholar 

  49. L. C. Cederbaum, G. Hochneicher, and W. von Niessen, Mol. Phys.,26, 1405 (1973).

    Google Scholar 

  50. M. J. S. Dewar, H. W. Kollmar, and Sung Ho Suck, Theor. Chim. Acta.,26, 237 (1975).

    Google Scholar 

  51. C. Fridh, L. Asbrink, and E. Lindholm, Chem. Phys. Lett.,15, 282, 408, 567 (1972).

    Google Scholar 

  52. M. Rajzmann and G. Pouzard, Theor. Chim. Acta,32, 135 (1973).

    Google Scholar 

  53. J. Ridley and M. Zerner, Theor. Chim. Acta,32, 111 (1973).

    Google Scholar 

  54. V. V. Il'in and V. M. Pinchuk, Physical and Mathematical Methods of Coordination Chemistry. VI All Union Conference [in Russian], Shtiintsa, Kishinev (1977), p. 156.

    Google Scholar 

  55. M. E. Dyatkina and E. L. Rozenberg, Int. Ser., The Structure of Molecules and the Chemical Bond, Vol. 2, Quantum-Chemical Calculations for Compounds of the Transition Elements [in Russian], Moscow (1974).

  56. V. I. Baranovskii, O. V. Sizova, and N. V. Ivanova, Zh. Strukt. Khim.,17, 549 (1976).

    Google Scholar 

  57. P. Carsky, J. Kuhn, and R. Zahradnik, J. Mol. Spectrosc.,55, 120 (1975).

    Google Scholar 

  58. S. Sakaki and H. Kato, Bull. Chem. Soc. Jpn.,46, 2227 (1973).

    Google Scholar 

  59. R. D. Brown and P. G. Burton, Theor. Chim. Acta.18, 309 (1970).

    Google Scholar 

  60. R. N. Dixon, Mol. Phys.12, 83 (1967).

    Google Scholar 

  61. M. S. Gordon, B. Richards, and M. Korth, J. Mol. Struct.,28, 255 (1975).

    Google Scholar 

  62. J. R. Sabin, D. P. Santry, and K. Weiss, J. Am. Chem. Soc.,94, 6651 (1972).

    Google Scholar 

  63. M. S. Gordon and L. Neubauer, J. Am. Chem. Soc.,96, 5690 (1974).

    Google Scholar 

  64. D. P. Santry and G. A. Segal, J. Chem. Phys.47, 158 (1967).

    Google Scholar 

  65. J. A. Pople, D. L. Beveridge, and P. A. Dobosh, J. Am. Chem. Soc.,90, 4201 (1968).

    Google Scholar 

  66. D. L. Beveridge, P. A. Dobosh, and J. A. Pople, J. Chem. Phys.,48, 4802 (1968).

    Google Scholar 

  67. V. Galasso and N. Trinajstic, J. Chim. Phys. Chim.-Phys Biol.,70, 1489 (1973).

    Google Scholar 

  68. S. Sakaki, H. Kikkawa, H. Kato, and S. Yoshida, Bull. Chem. Soc. Jpn.,49, 76 (1976).

    Google Scholar 

  69. T. Yonezawa, H. Konishi, and H. Kato, Bull. Chem. Soc. Jpn,42, 933 (1969).

    Google Scholar 

  70. S. Sakaki, H. Kato, H. Kanai, and K. Tarama, Bull. Chem. Soc. Jpn.47, 377 (1974).

    Google Scholar 

  71. O. F. Sychev, O. Kh. Poleshchuk, and Yu. K. Maksyutin, Izv. Akad. Nauk SSSR, Ser, Fiz.,39, 2671, 2675 (1975).

    Google Scholar 

  72. M. J. S. Dewar, Chem. Brit.,11, 3, 97 (1975).

    Google Scholar 

  73. G. Hojer and S. Meza, Acta Chem. Scand.,26, 3723 (1972).

    Google Scholar 

  74. M. Carplus and J. A. Pople, J. Chem. Phys.,38, 2803 (1963).

    Google Scholar 

  75. K. F. Freed, J. Chem. Phys.,60, 1765 (1974); Chem. Phys.,3, 463 (1974).

    Google Scholar 

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M. V. Lomonosov Moscow Institute of Fine Chemical Technology. Institute for New Chemical Problems, Academy of Sciences of the USSR. Translated from Zhurnal Strukturnoi Khimii, Vol. 20, No. 5, pp. 894–916, September–October, 1979.

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Klimenko, N.M., Zyubin, A.S. & Charkin, O.P. Quantum-chemical calculations of electronic structures and molecular properties within the framework of approximate schemes of zero differential overlap. II. Results of specific calculations of molecular properties within the framework of semiempirical ZDO schemes. J Struct Chem 20, 760–782 (1979). https://doi.org/10.1007/BF00746776

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