1,3,4-oxadiazoles: Evaluation of aromaticity and atomic charge distribution

Molecular Physics

Volumn 106, Issue 14, 2008, Pages 1823-1833

  Malek, Kamilla ^a   Zborowski, Krzysztof ^a   Gebski, Krzysztof ^a   Proniewicz, Leonard M ^a   Schroeder, Grzegorz ^b  

^a JAGIELLONIAN UNIVERSITY   (Poland)

^b ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

1,3,4 oxadiazoles; AIM; GAPT; HOMA; NICS

Indexed keywords

AROMATIZATION; ATOMIC PHYSICS; ATOMS; CARRIER CONCENTRATION; CHARGE DISTRIBUTION; CHARGED PARTICLES; ELECTRON DENSITY MEASUREMENT; MAGNETIC PROPERTIES;

1,3,4-OXADIAZOLES; AIM; GAPT; HOMA; NICS;

ELECTRONS;

EID: 53349099224     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802317512     Document Type: Article

References (53)

1. M. Berggren, A. Dodabalapur, R.E. Slusher, et al., Nature 389, 466 (1997).
2. J.R. Shests, H. Antoniadis, M. Hueschen, et al., Science 273, 884 (1996).
3. M. Strukelj, F. Papadimitrakopoulos, T.M. Miller, et al, Science 267, 1969 (1995).
4. S.H. Jin, M.Y. Kim, J. Y. Kim, et al, J. Am. Chem. Soc. 126, 2474 (2004).
5. Y.D. Zhang, K.G. Jespersen, M. Kempe, et al., Langmuir 19, 6534 (2003).
6. M.K. Leung, C.C. Yang, J.H. Lee, et al, Org. Lett. 9, 235 (2007).
7. Y.B. Dong, J.Y. Cheng, H.Y. Wang, et al., Chem. Mater. 15, 2593 (2003).
8. U. Mitsachke and P. Bauerle, J. Mater. Chem. 10, 1471 (2000).
9. O. Franco, G. Reck, I. Orgzall, et al., J. Phys. Chem. Solids 63, 1805 (2002).
10. A. Carella, A. Castaldo, R. Centore, et al., J. Chem. Soc., Perkin Trans. 2, 2002 (1791).
11. D.H. Bocchelli, D.T. Connor, D.A. Bornemeier, et al., J. Med. Chem. 36, 1802 (1993).
12. M. Santagati, M. Modica, A. Santagati, et al., Pharmazie 12, 880 (1994).
13. M. Chemama, M. Fonvielle, R. Villet, et al., J. Am. Chem. Soc 129, 12642 (2007).
14. L-Z. Xu, G-P. Yu, S.-M. Yin, et al., Acta Cryst. E61, 03375 (2005).
15. B. Schulz, L. Brehmer, and G. Knochenhauer, Mater. Sci. Eng. C3, 169 (1995).
16. I. Orgzall, B. Lorenz, J. Mikat, et al., J. Phys. Chem. Solids 60, 1949 (1999).
17. O. Franco, G. Reck, I. Orgzall, et al., J. Mol. Struct. 649, 219 (2003).
18. M. Du, Z-H. Zhang, X-G. Wang, et al., J. Mol. Struct. 791, 131 (2006).
19. Ch-H. Mao, Q-M. Wang, R-Q. Huang, et al., Acta Crystallogr E61, o1823 (2004).
20. M.J. Frisch, G.W. Trucks, H.B. Schlegel, et al., Gaussian 03, Revision C.02 (Gaussian, Inc., Wallingford CT, 2004).
21. C. Lee, W. Yang, and R.G. Parr, Phys. Rev. B37, 785 (1988).
22. A.D. Becke, J. Chem. Phys. 98, 5648 (1993).
23. J. Kruszewski and T.M. Krygowski, Tetrahedron Lett. 3839 (1972).
24. T.M. Krygowski, J. Chem. Inf. Comput. Sci. 33, 70 (1993).
25. T.M. Krygowski and M. Cyranski, Tetrahedron 52, 10255 (1996).
26. P.v R. Schleyer, C. Marker, A. Dransfeld, et al., J. Am. Chem. Soc 118, 6317 (1996).
27. Z. Chen, C.S. Wannere, C. Corminboeuf, et al., Chem. Rev. 105, 3842 (2005).
28. J.R. Cheeseman, G.W. Trucks, T.A. Keith, et al., J. Chem. Phys. 104, 5497 (1996).
29. T. Helgaker, N. Jaszuński, and K. Ruud, Chem. Rev. 99, 293 (1999).
30. J. Cioslowski, J. Amer. Chem. Soc. 111, 8333 (1989).
31. R.F.W. Bader, Atoms in molecules: a quantum theory (Clarendon Press, Oxford, 1990).
32. F.W. Biegler-Konig, R.F.W. Bader, and T.H. Tang, J. Comput. Chem. 3, 317 (1982).
33. I. Alkorta and O. Picazo, Arkivoc ix, 305 (2005).
34. H. Yu, Y. Huang, W. Zhang, et al., J. Mol. Structr. 642, 53 (2002).
35. S. Stockhause, M.S. Wickleder, G. Meyer, et al., J. Mol. Struct. 561, 175 (2001).
36. E. Meyer, A.C. Joussef, H. Gallardo, et al., J. Mol. Struct. 655, 361 (2003).
37. E. Ye, Y.-W. Zhang, H. Wang, et al., Acta Crystallogr. E62, o2594 (2006).
38. I. Vencato, H. Gallardo, and E. Meyer, Acta Crystallogr. C52, 2301 (1996).
39. F. Wang, Z. Qin, and J. Huang, Acta Crystallogr. E61, o1343 (2005).
40. C-H. Map, Q-M. Wang, R-Q. Huang, et al., Acta Crystallogr. E60, o1823 (2004).
41. Y.-T. Wang, G-M, Tang, and X-Y. Qin, Acta Crystallogr. E62, o1496 (2006).
42. G. Reck, I. Orgzall, B. Sculz, et al., Acta Crystallogr. C59, 0634 (2003).
43. Y-T. Wang, G-M. Tang, D-W. Qin, et al., Acta Crystallogr. E62, o45 (2006).
44. A.O. Doroshenko, A.V. Kyrychenko, V.N. Baumer, et al., J. Mol. Struct. 524, 289 (2000).
45. H. Zhao, Y. Wei, and W. Hua, J. Mol. Struct. 553, 109 (2000).
46. L. Nygaard, R.L. Hansen, J.T. Nielsen, et al., J. Mol. Struct. 12, 59 (1972).
47. B. Bak, J.T. Nielsen, O.F. Nielsen, et al., J. Mol. Struct. 19, 458 (1966).
48. B.T. Stepien, M.K. Cyranski, and T.M. Krygowski, Chem. Phys. Lett. 350, 537 (2001).
49. T.M. Krygowski and B.T. Stepien, Chem. Rev. 105, 3482 (2005).
50. S.S. Erdem, G.A. Özpinar, and M.T. Saçan, J. Mol. Struct. Teochem. 726, 233 (2005).
51. A.R. Katrizky, N. Karelson, S. Sild, et al., J. Org. Chem. 63, 5228 (1998).
52. A.R. Katritzky, K. Jug, and D.C. Oniciu, Chem. Rev. 101, 1421 (2001).
53. K. Zborowski, I. Alkorta, and J. Elguero, Struct. Chem. 18, 797 (2007).