Trends in M(CN) isomerism: A computational study of monocyanides of the main-group third row atoms

Physical Chemistry Chemical Physics

Volumn 1, Issue 12, 1999, Pages 2897-2905

  Petrie, Simon ^a  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CYANIDE;

ARTICLE; CALCULATION; ENERGY TRANSFER; ENTHALPY; ENTROPY; IONIZATION; ISOMERISM;

EID: 0033564265     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/a901143i     Document Type: Article

References (96)

1. 1 See, for example: (a) A. Schmiedekamp, C. W. Bock and P. George, J. Mol. Struct., 1980, 67, 107;
2. (b) L. T. Redmon, G. D. Purvis and R. J. Bartlett, J. Chem. Phys., 1980, 72, 986;
3. (c) J. Makarewicz and T-K. Ha, J. Mol. Struct: THEOCHEM., 1994, 315, 149;
4. (d) C. Glidewell and C. Thomson, J. Comput. Chem., 1984, 5, 1;
5. (e) Y. Aray, J. Murgich and M. A. Luna, J. Am. Chem. Soc., 1991, 113, 7135;
6. (f) W. Koch and G. Frenking, J. Phys. Chem., 1987, 91, 49;
7. (g) J. M. L. Martin, P. R. Taylor, J. P. Francois and R. Gijbels, Chem. Phys. Lett., 1994, 226, 475;
8. (h) T. J. Lee, J. M. L. Martin, C. E. Dateo and P. R. Taylor, J. Phys. Chem., 1995, 99, 15858;
9. (i) B. S. Jursic, Chem. Phys. Lett., 1996, 256, 213;
10. (j) V. S. Rao, A. Vijay and A. K. Chandra, Can. J. Chem., 1996, 74, 1072.
11. 2 A. Hansel, Ch. Schering, M. Glantschnig, W. Lindinger and E. E. Ferguson, J. Chem. Phys., 1998, 109, 1748.
12. 3 T. J. Lee, J. M. L. Martin, C. E. Dateo and P. R. Taylor, J. Phys. Chem., 1995, 99, 15858.
13. 4 S. Petrie, J. Phys. Chem., 1996, 100, 11581.
14. 5 (a) M. L. Klein, J. D. Goddard and D. G. Bounds, J. Chem. Phys., 1981, 75, 3909;
15. (b) A. Dorigo, P. Von R. Schleyer and P. Hobza, J. Comput. Chem., 1994, 15, 322.
16. 6 C. Barrientos and A. Largo, J. Mol. Struct: THEOCHEM., 1995, 336, 29.
17. 7 P. Kuijpers, T. Törring and A. Dymanus, Chem. Phys. Lett., 1976, 42, 423.
18. 8 See, for example: (a) K. Kawaguchi, E. Kagi, T. Hirano, S. Takano and S. Saito, Astrophys. J., 1993, 406, L39;
19. (b) B. E. Turner, T. C. Steimle and L. Meerts, Astrophys. J., 1994, 433, 729;
20. (c) T. Hirota, S. Yamamoto, H. Mikami and M. Ohishi, Astrophys. J., 1998, 503, 717.
21. 9 (a) P. E. S. Wormer and J. Tennyson, J. Chem. Phys., 1981, 75, 1245;
22. (b) J. Tennyson and A. van der Avoird, J. Chem. Phys., 1982, 76, 5710;
23. (c) J. Tennyson and B. T. Sutcliffe, Mol. Phys., 1982, 46, 97;
24. (d) J. Tennyson and B. T. Sutcliffe, J. Chem. Phys., 1982, 77, 4061;
25. (e) G. Brocks, J. Tennyson and A. van der Avoird, J. Chem. Phys., 1984, 80, 3223;
26. (f) S. C. Farantos and J. Tennyson, J. Chem. Phys., 1985, 82, 800;
27. (g) C. J. Marsden, J. Chem. Phys., 1982, 76, 6451.
28. 10 (a) C. W. Bauschlicher, S. R. Langhoff and H. Partridge, Chem. Phys. Lett., 1985, 115, 124;
29. (b) S. Nanbu, S. Minamino and M. Aoyagi, J. Chem. Phys., 1997, 106, 8073.
30. 11 (a) C. Degli Esposti, F. Tamassia, C. Puzzarini, R. Tarroni and Z. Zelinger, Mol. Phys., 1996, 88, 1603; ibid, 1997, 90, 495;
31. 11 (a) C. Degli Esposti, F. Tamassia, C. Puzzarini, R. Tarroni and Z.Zelinger, Mol. Phys., 1996, 88, 1603; ibid, 1997, 90, 495;
32. (b) D. H. Whiffen, Spectrochim. Acta, 1978, 34A, 1183;
33. (c) V. Kellö and A. J. Sadlej, Mol. Phys., 1992, 75, 209;
34. (d) G. Maroulis and C. Pouchou, Chem. Phys., 1997, 215, 67.
35. 12 (a) M. Guido and G. Gigli, J. Chem. Phys., 1974, 60, 721;
36. (b) B. V. L'vov and L. A. Pelieva, Zh. Anal. Khim., 1978, 33, 1695;
37. (c) D. V. Lanzisera and L. Andrews, J. Phys. Chem. A., 1997, 101, 9660.
38. 13 N. Basco and K. K. Yee, Chem. Commun., 1968, 153.
39. 14 (a) F. J. Grieman, B. H. Mahan and A. O'Keefe, J. Chem. Phys., 1981, 74, 857;
40. (b) T. Ibuki, A. Hiraya, T. N. Olney and C. E. Brion, Chem. Phys., 1996, 203, 359;
41. (c) J. H. D. Eland, P. Baltzer, M. Lundqvist, B. Wannberg and L. Karlsson, Chem. Phys., 1996, 212, 457;
42. (d) P. Gerbaux, Y. Haverbeke, R. Flammang, M. W. Wong and C. Wentrup, J. Phys. Chem. A, 1997,101, 6970.
43. 15 L. A. Curtiss, M. P. McGrath, J-P. Blaudeau, N. E. Davis, R. C. Binning, Jr. and L. Radom, J. Chem. Phys., 1995, 103, 6104.
44. 16 J-P. Blaudeau, M. P. McGrath, L. A. Curtiss and L. Radom, J. Chem. Phys., 1997, 107, 5016.
45. 17 L. A. Curtiss, K. Raghavachari, G. W. Trucks and J. A. Pople, J. Chem. Phys., 1991, 94, 7221.
46. 18 (a) L. A. Curtiss, K. Raghavachari, P. C. Redfern and J. A. Pople, J. Chem. Phys., 1997, 106, 1063;
47. (b) L. A. Curtiss, P. C. Redfern, K. Raghavachari and J. A. Pople, J. Chem. Phys., 1998, 109, 42;
48. (c) G. A. Petersson, D. K. Malick, W. G. Wilson, J. W. Ochterski, J. A. Montgomery, Jr. and M. J. Frisch, J. Chem. Phys., 1998, 109, 10570.
49. 19 (a) H. Hofmann, E. Hänsele and T. Clark, J. Comput. Chem., 1990, 11, 1147;
50. (b) S. Petrie, J. Phys. Chem. A., 1998, 102, 6138.
51. 20 B. J. Duke and L. Radom, J. Chem. Phys., 1998, 109, 3352.
52. 21 C. W. Bauschlicher, Jr., C. F. Melius and M. D. Allendorf, J. Chem. Phys., 1999, 110, 1879.
53. 22 L. A. Curtiss, J. E. Carpenter, K. Raghavachari and J. A. Pople, J. Chem. Phys., 1992, 96, 9030.
54. 23 M. F. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. DeFrees, J. Baker, J. J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople, Gaussian 94, Revision B.2, Gaussian Inc., Pittsburgh, PA, 1995.
55. 24 T. Törring, J. P. Bekooy, W. L. Meerts, J. Hoeft, E. Tiemann and A. Dymanus, J. Chem. Phys., 1980, 73, 4875.
56. 25 J. J. Van Vaals, W. L. Meerts and A. Dymanus, J. Mol. Spectrosc., 1984, 106, 280.
57. 26 B. V. L'vov and L. A. Pelieva, Prog. Anal. At. Spectrosc., 1980, 3, 65.
58. 27 L. Pasternack and P. J. Dagdigian, J. Chem. Phys., 1976, 65, 1320.
59. 28 N. Furio and P. J. Dagdigian, Chem. Phys. Lett., 1985, 115, 358.
60. 29 L. C. Ellingboe, A. M. R. P. Bopegedera, C. R. Brazier and P. F. Bernath, Chem. Phys. Lett., 1986, 126, 285.
61. 30 C. J. Whitham, B. Soep, J-P. Visticot and A. Keller, J. Chem. Phys., 1990, 93, 991.
62. 31 M. Douay and P. F. Bernath, Chem. Phys. Lett., 1990, 174, 230.
63. 32 (a) T. C. Steimle, D. A. Fletcher, K. Y. Jung and C. T. Scurlock, J. Chem. Phys., 1992, 97, 2909; ibid, 1994, 100, 4025;
64. 32 (a) T. C. Steimle, D. A. Fletcher, K. Y. Jung and C. T. Scurlock, J.Chem. Phys., 1992, 97, 2909; ibid, 1994, 100, 4025;
65. (b) T. C. Steimle, S. Saito and S. Takano, Astrophys. J., 1993, 410, L49;
66. (c) C. T. Scurlock, T. C. Steimle, R. D. Suenram and F. J. Lovas, J. Chem. Phys., 1994, 100, 3497;
67. (d) C. T. Scurlock, D. A. Fletcher and T. C. Steimle, J. Chem. Phys., 1994, 101, 7255.
68. 33 D. V. Lanzisera and L. Andrews, J. Phys. Chem. A, 1997, 101, 9666.
69. 34 M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald and A. N. Syverup, J. Phys. Chem. Ref. Data, 1985, 14, Supplement no. 1.
70. 35 S. Petrie, Chem. Phys. Lett., 1998, 283, 131.
71. 36 S. Petrie, J. Phys. Chem. A., 1998, 102, 7828.
72. 37 S. Petrie, in preparation.
73. 38 (a) W. Koch and G. Frenking, J. Phys. Chem., 1987, 91, 49;
74. (b) R. G. A. R. Maclagan, J. Phys. Chem., 1993, 97, 4614;
75. (c) B. J. Persson, B. O. Roos and S. Carter, Mol. Phys., 1995, 84, 619;
76. (d) B. J. Persson, B. O. Roos and M. Simonson, Chem. Phys. Lett., 1995, 234, 382; ibid, 1995, 236, 532;
77. (d)B. J. Persson, B. O. Roos and M. Simonson, Chem. Phys. Lett., 1995, 234, 382; ibid, 1995, 236, 532;
78. (e) A. M. Mebel, A. Luna, M. C. Lin and K. Morokuma, J. Chem. Phys., 1996, 105, 6439.
79. 39 C. H. Townes, A. N. Holden and F. R. Merrit, Phys. Rev., 1947, 71, 64.
80. 40 G. P. Srivastava, A. Kumar and D. Kumar, Mol. Phys., 1973, 26, 693.
81. 41 M. Le Guennec, G. Wlodarczak, W. D. Chen, R. Bocquet and J. Demaison, J. Mol. Spectrosc., 1992, 153, 117.
82. 42 F. Tamassia, C. Degli Esposti, L. Dore and G. Cazzoli, J. Mol. Spectrosc., 1995, 174, 59.
83. 43 (a) V. H. Dibeler and S. K. Liston, J. Chem. Phys., 1967, 47, 4548;
84. (b) ibid, 1968, 48, 4765.
85. 44 A. Jakovleva, Acta Physicochim. URSS, 1939, 10, 433.
86. 45 D. D. Davis and H. Okabe, J. Chem. Phys., 1968, 49, 5526.
87. 46 A. Schmiedekamp, C. W. Bock and P. George, J. Mol. Struct., 1980, 67, 107.
88. 47 P. Botschwina, P. Sebald, M. Bogey, C. Demuynck and J-L. Destombes, J. Mol. Spectrosc., 1992, 153, 255.
89. 48 T. J. Lee and S. C. Racine, Mol. Phys., 1995, 84, 717.
90. 49 S. Petrie, J. Phys. Chem. A, 1999, in the press.
91. 50 Y. Pak and R. C. Woods, J. Chem. Phys., 1997, 107, 5094.
92. 51 S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin and W. G. Mallard, J. Phys. Chem. Ref. Data, 1988, 17, Supplement no. 1.
93. 52 A. I. Boldyrev, in Structure and Dynamics of Non-Rigid Molecular Systems, ed. Y. G. Smeyer, Kluwer Academic Publishers, Dordrecht, 1995, p. 1.
94. 53 D. G. Musaev, A. I. Boldyrev, O. P. Charkin and N. M. Klimenko, Koord. Khim., 1984, 10, 938.
95. 54 A. I. Boldyrev, O. P. Charkin, K. V. Bozhenko, N. M. Klimenko and N. G. Rambidi, Zh. Neorg. Khim., 1979, 24, 612.
96. 55 O. P. Charkin and T. S. Zyubina, Koord. Khim., 1986, 12, 1011.