Ring signatures for benzenoids with up to seven rings, part 1: Catacondensed systems

International Journal of Quantum Chemistry

Volumn 108, Issue 5, 2008, Pages 865-897

  Randić, Milan ^a,c   Balaban, Alexandru T ^b  

^a NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

^b TEXAS A AND M UNIVERSITY AT GALVESTON   (United States)

^c DRAKE UNIVERSITY   (United States)

Author keywords

electron ring partitions; Aromaticity; Catacondensed benzenoids; Kekul valence structures; Signature of benzenoid hydrocarbons

Indexed keywords

BENZENOIDS; PHYSICAL INTERPRETATION;

BENZENE; ELECTRONS; HIGH ENERGY PHYSICS; MOLECULAR DYNAMICS;

QUANTUM THEORY;

EID: 39049143924     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21578     Document Type: Article

References (92)

1. Randić, M. ; Chem Rev 2004, 103, 3449.
2. Randić, M.; Balaban, A. T. Polycyclic Arom Comp 2004, 24, 173.
3. Balaban, A. T.; Randić, M. J Chem Inf Comput Sci 2004, 44, 50.
4. Randić, M. J Chem Inf Comput Sci 2004, 44, 365.
5. Balaban, A. T.; Randić, M. New J Chem 2004, 28, 800.
6. Vukičević, D.; Randić, M.; Balaban, A. T. J Math Chem 2004, 36, 271.
7. Balaban, A. T.; Randić, M. J Chem Inf Comput Sci 2004, 44, 1701.
8. Balaban, A. T.; Randić, M. J Math Chem 2005, 37, 443.
9. Randić, M.; Balaban, A. T. J Chem Inf Model 2006, 46, 57.
10. Gutman, I.; Balaban, A. T.; Randić, M.; Kiss-Toth, C. Z Naturforsch 2005, 60a, 171.
11. Randić, M.; Kroto, H. W.; Vukičević, D. J Chem Inf Model 2007, 47, 897.
12. Miličević, A.; Nikolić, S.; Trinajstić, N. J Chem Inf Comput Sci 2004, 44, 415.
13. Gutman, I.; Vukičević, D.; Graovac, A.; Randić, M. J Chem Inf Comput Sci 2004, 44, 296.
14. Sedlar, J.; Andelić, I.; Gutman, I.; Graovac, A. Chem Phys Lett 2006, 427, 418.
15. Gutman, I. Indian J Chem 2004, 43A, 1615.
16. Gutman, I.; Furtula, B.; Radenković, S. Z Naturforsch 2004, 59, 699.
17. Gutman, I.; Gojac, S.; Radulović, N.; Furtula, B. Monats Chem 2006, 137, 277.
18. Gutman, I. MATCH Commun Math Comput Chem 2006, 56, 345.
19. Gutman, I.; Furtula, B.; Kovačević, R. J Serb Chem Soc 2007, 72, 663.
20. Balaban, A. T.; Furtula, B.; Gutman, I.; Kovaěević, R. Polycyclic Arom Comp 2007, 27, 51.
21. Balaban, A. T.; Gutman, I.; Stanković, S. Polycyclic Arom Comp 2007, 27 (in press).
22. Balaban, A. T.; Harary, F. Tetrahedron 1968, 24, 2505.
23. Balaban, A. T. Tetrahedron 1969, 25, 2949.
24. Balaban, A. T. Pure Appl Chem 1980, 52, 1409.
25. Balaban, A. T.; Tomescu, I. MATCH Commun Math Comput Chem 1983, 14, 155.
26. Balaban, A. T.; Banciu, M.; Ciorba, V. Annulenes, Benzo-, Hetero-, Homo-Derivatives and Their Valence Isomers, Vol. 1; CRC Press: Boca Raton, FL, 1986.
27. Balaban, A. T. MATCH Commun Math Comput Chem 1989, 24, 29.
28. Živković, T. P.; Klein, D., Schmalz, T. G. Polycyclic Arom Comp 2000, 13, 457.
29. Živković, T. P.; Schmalz, T. G.; Klein, D. Polycyclic Arom Comp 2000, 18, 13.
30. Balaban, A. T.; Brunvoll, J.; Cioslowski, J.; Cyvin, B. N.; Cyvin, S. J.; Gutman, I.; Wenchen, H.; Wenjie, H.; Knop, J. V.; Kovacevic, M.; Müller, W. R.; Szymanski, K.; Tosic, R.; Trinajstic, N. Ztschr Naturforsch 1987, 42c, 863.
31. Knop, J. V.; Müller, W. R.; Szymanski, K.; Trinajstic, N. Computer Generation of Certain Classes of Molecules; SKTH/Kemija u industriji: Zagreb, 1985.
32. Clar, E. The Aromatic Sextet; Wiley: London, 1972.
33. Zupan, J.; Novič, M. Anal Chim Acta 1997, 348, 409.
34. Novič, M.; Zupan, J. In Software Development in Chemistry, Vol. 10; Gasteiger, J., Ed.; Gesellschaft Deutscher Chemiker: Frankfurt am Main, 1996; pp 47-58.
35. Zupan, J.; Vračko, M.; Novič, M. Acta Chim Slov 2000, 47, 19.
36. Novič, M.; Vračko, M. Chemometr Intell Lab Syst 2001, 59, 33.
37. Gordon, M.; Davison, W. H. T. J Chem Phys 1952, 20, 428.
38. Balaban, A. T.; Biermann, D.; Schmidt, W. Nouv J Chim 1985, 9, 443.
39. Singh, J.; Singh, S.; Meer, S.; Agrawal, V. K.; Padmakar, V.; Khadikar, P. V.; Balaban, A. T. Arkivoc 2006, 15, 104
40. Balaban, A. T.; Pompe, M. J Phys Chem 2007, 111, 2448; erratum in J Phys Chem 2007, 111, 4871.
41. Muirhead, R. F. Proc Edinburgh Math Soc 1903, 21, 144.
42. Muirhead, R. F. Proc Edinburgh Math Soc 1906, 24, 45.
43. Hardy, G. H.; Littlewood, J. E.; Polya, G. Inequalities; Cambridge University Press: London, 1934.
44. Beckenbach, E. F.; Bellman, R. Inequalities; Springer Verlag: Berlin, 1961.
45. Randić, M. Croat Chem Acta 1994, 67, 415.
46. Randić, M. Theor Chim Acta 1995, 92, 97.
47. Randić, M. J Chem Inf Comput Sci 1997, 37, 672.
48. Ruch, E. Acc Chem Res 1972, 5, 49.
49. Ruch, E. Theor Chim Acta 1975, 38, 167.
50. Ruch, E.; Mead, A. Theor Chim Acta 1976, 41, 95.
51. Randić, M.; Jerman-Blažič, B.; Grossman, S. C.; Rouvray, D. H. Math Modelling 1985, 8, 571.
52. Jerman-Blažič, B.; Randić, M.; Žerovnik, J. In QSAR and Strategies in the Design of Bioactive Compounds (Proceedings of the fifth European Symposium on Quantitative Structure-Activity Relationships, Bad Segeberg, 1984); Seydel, J. K., Ed.; VCH: Deerfield Beach, 1985; pp 39-48.
53. Randić, M.; Grossman, S. C.; Jerman-Blažič, B.; Rouvray, D. H.; El-Basil, S. Math Comput Modeling 1988, 11, 837.
54. Randić, M.; Vračko, M.; Novič, M.; Basak, S. C. MATCH Commun Math Comput Chem 2000, 42, 181.
55. Randić, M., Jerman-Blažič, B., Rouvray, D. H.; Seybold, P. G.; Grossman, S. C. Int J Quantum Chem: Quantum Biol Symp 1987, 14, 245.
56. Randić, M. Acta Chim Slov 2000, 47, 143.
57. Randić, M.; Wilkins, C. L. Chem Phys 1979, 63, 332.
58. Randić, M.; Wilkins, C. L. J Phys Chem 1979, 83, 1525.
59. Randić, M. J Magn Reson 1980, 39, 431.
60. Randić, M. Trinajstić, N. MATCH Commun Math Chem 1982, 13, 271.
61. Randić, M. Jurs, P. C. Quantit Struct-Act Relat 1989, 8, 39.
62. Randić, M.; Trinajstić, N. New J Chem 1994, 18, 179.
63. Randić, M.; Guo, X.; Calkins, P. Acta Chim Slov 2000, 47, 489.
64. Randić, M. Int J Quantum Chem 1983, 23, 1707.
65. Randić, M. J Chem Inf Comput Sci 1995, 35, 373.
66. Randić, M.; Vraćko, M.; Novič, M.; Basak, S. C. MATCH Commun Math Comp Chem 2000, 42, 181.
67. Randić, M. Int J Quantum Chem 2002, 90, 848.
68. Randić, M.; Lerš, N.; Vukičević, D.; Plavšić, D.; Gute, B.; Basak, S. C. Proteome Res 2005, 4, 1347.
69. Klein, D. J. MATCH Commun Math Comput Chem 2000, 42, 7.
70. Special issue of MATCH Math Comput Chem 2000, 42.
71. Randić, M. Chem Phys Lett 1978, 55, 547.
72. Randić, M. In Valence Bond Theory; Cooper, D. L., Ed.; Elsevier: Amsterdam, 2002; Chapter 16, pp 503-533.
73. Randić, M. Quantum Chemical Justification for Ciar' Valence Structures (Festschrift for Professor R. G. Parr) Reviews of Modern Quantum Chemistry, Vol. 1; Sen, K. D., Ed.; World Scientific: Singapore, 2002; pp 204-239.
74. Krygowski, J.; Cyranski, M. K. Chem Rev 2001, 101, 1385.
75. Chen, Z.; Wannere, C. S.; Corminboeuf, C.; Puchta, R.; Schleyer, P. V. R. Chem Rev 2005, 105, 3842.
76. Hückel, E. Zeitschrift Phys 1931, 70, 204.
77. Hückel, E. Grundzüge der Theorie ungesättigter und aromatischer Verbindungen; Verlag Chemie: Berlin, 1940.
78. Pauling, L. The Nature of the Chemical Bond; Cornell University Press: Ithaca, 1939.
79. Wheland, G. W. Resonance in Organic Chemistry; Wiley: New York, 1955.
80. Pauling, L.; Wheland, G. J Chem Phys 1933, 1, 362.
81. Pauling, L.; Brockway, L. O.; Beach, J. Y. J Am Chem Soc 1935, 57, 2705.
82. Simpson, W. T. J Am Chem Soc 1953, 75, 597.
83. Herndon, W. C. J Am Chem Soc 1973, 95, 2404.
84. Pariser, R.; Parr, R. G. J Chem Phys 1953, 21, 466.
85. Pariser, R.; Parr, R. G. J Chem Phys 1953, 21, 767.
86. Parr, R. G. Int J Quantum Chem 1990, 37, 327.
87. Pople, J. A. Trans Faraday Soc 1953, 49, 1375.
88. Brickstock, A.; Pople, J. A. Trans Faraday Soc 1954, 50, 901.
89. Pople, J. A. Int J Quantum Chem 1990, 37, 349.
90. England, W.; Ruedenberg, K. Theor Chim Acta 1971, 22, 196.
91. England, W.; Salmon, L. S.; Ruedenberg, K. Top Curr Chem 1971, 23, 31.
92. Shoby, M.; Hosoya, H. Nat Sci Rep Ochanomizu Univ 1981, 32, 55.