Hybrid density functional theory study of hydrogen cluster aromaticity by computing their relative energies and magnetic properties

International Journal of Quantum Chemistry

Volumn 73, Issue 5, 1999, Pages 451-458

  Jursic, Branko S ^a  

^a UNIVERSITY OF NEW ORLEANS   (United States)

Author keywords

Aromaticity; DFT; Hydrogen clusters; Magnetic properties

Indexed keywords

EID: 0342795911     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1999)73:5<451::AID-QUA8>3.0.CO;2-O     Document Type: Article

References (70)

1. (a) March, J. Advanced Organic Chemistry, 4th ed.; Wiley: New York, 1992; Chapter 11, p 501;
2. (b) Isaacs, N. Physical Organic Chemistry, 2nd ed.; Wiley: New York, 1995; p 473;
3. (c) Norman, R. O. C; Taylor, R. Electrophilic Substitution in Benzoid Compounds; Elsevier: New York, 1965.
4. (a) Lewis, D.; Peterson, D. Facts and Theories of Aromaticity; Macmillan: London, 1975;
5. (b) Minkin, V. I.; Glukhovtsev, M. N.; Simkin, B. Y. Aromaticity and Antiaromaticity: Electronic and Structural Aspects; Wiley: New York, 1994;
6. (c) Glukhovtsev, J Chem Ed 1997, 74, 132. Klein, D. J.; Trinajstic. J Am Chem Soc 1984, 106, 8050.
7. (c) Glukhovtsev, J Chem Ed 1997, 74, 132. Klein, D. J.; Trinajstic. J Am Chem Soc 1984, 106, 8050.
8. Katritzky, A. R.; Barczynski, P.; Musumarra, G.; Pisano, D.; Szafran, M. J Am Chem Soc 1989, 111, 7.
9. Klein, D. J.; Babic, D. J Chem Inf Comput Sci 1997, 37, 657.
10. Cremer, D. Tetrahedron 1988, 44, 7427.
11. Dewar, M. J. S. The Molecular Orbital Theory in Organic Chemistry; McGraw-Hill: New York, 1969; p 176.
12. Mallion, R. B., Pure Appl. Chem 1980, 52, 1541.
13. (a) Schleyer, P.v.R.; Freeman, P. K.; Jiao, H.; Goldfuss, B. Angew Chem Int Ed Engl 1995, 34, 337;
14. (b) Subramanian, G.; Schleyer, P.v.R.; Jiao, H. Angew Chem Int Ed Engl 1996, 35, 2638.
15. Jursic, B. S. J. Heterocyclic Chem 1996, 33, 1079.
16. Jiao, H.; Schleyer, P.v.R.; Glukhovtsev, N. J Phys Chem 1996, 100, 12299.
17. Jursic, B. S. Int J Quant Chem, 1998, 69, 679.
18. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision B.3; Gaussian, Inc.: Pittsburgh, 1995.
19. Becke, A. D. J Chem Phys 1993, 98, 5648. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
20. Becke, A. D. J Chem Phys 1993, 98, 5648. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
21. Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J Chem Phys 1982, 77, 3654.
22. Keith, T. A.; Bader, R. F. W. Chem Phys Lett 1993, 210, 223. Keith, T. A.; Bader, R. F. W. Chem Phys Lett 1992, 194, 1.
23. Keith, T. A.; Bader, R. F. W. Chem Phys Lett 1993, 210, 223. Keith, T. A.; Bader, R. F. W. Chem Phys Lett 1992, 194, 1.
24. (a) Jursic, B. S. J Mol Struc (Theochem) 1995, 358, 145;
25. (b) Jursic, B. S.; Zdravkovski, Z. Int J Quant Chem 1995, 54, 161;
26. (c) Jursic, B. S. Chem Phys Lett 1995, 236, 206;
27. (d) Jursic, B. S. Int J Quant Chem 1996, 58, 41;
28. (e) Jursic, B. S. J Mol Struct (Theochem) 1996, 366, 97;
29. (f) Jursic, B. S. J Mol Struct (Theochem) 1996, 365, 47;
30. (g) Jursic, B. S. J Mol Struct (Theochem).
31. (a) Jursic, B. S. J Chem Phys 1997, 106, 2555;
32. (b) Jursic, B. S. J Mol Struct (Theochem) 1997, 391, 75;
33. (c) Jursic, B. S. J Mol. Struct. (Theochem), to appear.
34. (a) Jursic, B. S. In Recent Developments and Applications of Modern Density Functional Theory; Seminario, J. H., Ed.; Elsevier: Amsterdam, 1996; pp 709-742;
35. (b) Jursic, B. S. In Computational Organic Chemistry; Párkányi, C., Ed.; Elsevier: Amsterdam, 1997;
36. (c) Jursic, B. S. In Computational Organic Chemistry; Párkányi, C., Ed.; Elsevier: Amsterdam, 1997;
37. (d) Jursic, B. S. Chem Phys Lett 1995, 244, 263;
38. (e) Jursic, B. S. J Mol Struct (Theochem) 1995, 357, 243;
39. (f) Jursic, B. S. J Mol Struc (Theochem) 1995, 358, 139;
40. (g) Jursic, B. S. Int J Quant Chem 1996, 57, 213;
41. (h) Jursic, B. S. J Chem Soc Perkin Trans 2, 1996, 1021;
42. (i) Jursic, B. S. J Mol Struct (Theochem) 1996, 365, 55;
43. (j) Jursic, B. S. J Mol Struct (Theochem) 1996, 365, 75;
44. (k) Jursic, B. S. J Mol Struct (Theochem) 1996, 366, 109;
45. (l) Jursic, B. S. Chem Phys Lett 1997, 264, 113;
46. (m) Jursic, B. S. Tetrahedron Lett 1997, 38, 1305;
47. (n) Jursic, B. S. J Phys Chem A 1997, 101, 2345;
48. (o) Jursic, B. S. J Org Chem 1997, 67, 3046.
49. (a) Jursic, B. S.; Martin, R. M. Int J Quant Chem 1996, 59, 495;
50. (b) Jursic, B. S.; Timberlake, J. W.; Engel, P. S. Tetrahedron Lett 1996, 37, 6473;
51. (c) Jursic, B. S. J Mol Struct (Theochem) 1996, 366, 103;
52. (d) Jursic, B. S. J Mol Struct (Theochem) 1996, 370, 65;
53. (e) Jursic, B. S. Int J Quant Chem 1997, 62, 291;
54. (f) Jursic, B. S. J Mol Struct (Theochem), to appear.
55. (a) Jursic, B. S. J Mol Struct (Theochem) 1997, 394, 15;
56. (b) Jursic, B. S. Int J Quantum Chem, to appear.
57. (a) Jursic, B. S. J Chem Phys 1996, 104, 4151;
58. (b) Jursic, B. S. Int J Quant Chem 1997, 61, 93;
59. (c) Jursic, B. S. J Mol Struct. (Theochem) 1997, 394, 19;
60. (d) Jursic, B. S. J Mol Struct (Theochem), to appear.
61. (a) Jursic, B. S. J Chem Soc Perkin 2, 1996, 697;
62. (b) Jursic, B. S. Int J Quant Chem, to appear;
63. (c) Jursic, B. S. J Mol Struct (Theochem), to appear.
64. Hückel, E. Z Phys 1931, 70, 204.
65. Hammond, G. S. J Am Chem Soc 1955, 77, 334.
66. (a) Schwartz, K. Chem Phys Lett 1978, 57, 605;
67. (b) Schwartz, K. J Phys Chem 1978, 57, 605;
68. (c) Shore, H. B.; Rose, J. H.; Zaremba, E. Phys Rev B 1977, 15, 2858.
69. Galbraith, J. M.; Schaefer III, H. F. J Chem Phys 1996, 105, 862.
70. Woodward, R. B.; Hoffmann, R. The Conservation of Orbital Symmetry; Academic Press: New York, 1970.