The high affinity of azacalix[3](2,6)pyridine derivatives for Be 2+ cations - A DFT study

Tetrahedron Letters

Volumn 52, Issue 47, 2011, Pages 6263-6266

  Despotović, Ines ^a   Maksić, Zvonimir B ^a  

^a RUDER BO KOVI INSTITUTE   (Croatia)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE; BERYLLIUM; HETEROCYCLIC COMPOUND; N,N',N'' TRI(PHENYL)AZACALIX[3](2,6)PYRIDINE DERIVATIVE; NITROGEN; PYRIDINE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; CHEMICAL BINDING; CHEMICAL STRUCTURE; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; GAS; METAL BINDING; RELIABILITY;

EID: 84961982816     PISSN: 00404039     EISSN: 18733581     Source Type: Journal    
DOI: 10.1016/j.tetlet.2011.09.078     Document Type: Article

References (34)

1. J.M. Lehn Supramolecular Chemistry 1995 VCH Weinheim
2. M.B. Smith, and J. March March's Advanced Organic Chemistry 5th ed. 2001 Wiley New York
3. R.M. Izatt, J.S. Bradshaw, S.A. Nielson, J.D. Lamb, J.J. Christensen, and D. Sen Chem. Rev. 85 1985 271 339
4. I. Mohammed-Ziegler Spectrochim. Acta, Part A 59 2003 19 27
5. Y. Suzuki, T. Yanagi, T. Kanbara, and T. Yamamoto Synlett 2005 263 266
6. Y. Miyazaki, T. Kanbara, and T. Yamamoto Tetrahedron Lett. 43 2002 7945 7948
7. J. Costa, and R. Delgado Inorg. Chem. 32 1993 5257 5265
8. N. Uchida, A. Taketoshi, J. Kuwabara, T. Yamamoto, Y. Inoue, Y. Watanabe, and T. Kanbara Org. Lett. 12 2010 5242 5245
9. T. Kanbara, Y. Suzuki, and T. Yamamoto Eur. J. Org. Chem. 2006 3314 3316
10. I. Despotović, B. Kovačević, and Z.B. Maksić New. J. Chem. 31 2007 447 457
11. B. Kovačević, I. Despotović, and Z.B. Maksić Tetrahedron Lett. 48 2006 261 264
12. S.M. Bachrach, and C. Wilbanks J. Org. Chem. 75 2010 2651 2660
13. I. Despotović, B. Kovačević, and Z.B. Maksić Org. Lett. 9 2007 1101 1104
14. I. Despotović, B. Kovačević, and Z.B. Maksić Org. Lett. 9 2007 4709 4712
15. R. Vianello, and Z.B. Maksić J. Phys. Chem. A 111 2007 11718 11724
16. M. Meyer, and S.R. Kass J. Phys. Chem. A 114 2010 4086 4092
17. M. Alcamí, A.I. González, O. Mó, and M. Yáñez Chem. Phys. Lett. 307 1999 244 252
18. A. Luna, M. Alcamí, O. Mó, and M. Yáñez Chem. Phys. Lett. 320 2000 129 138
19. S. Borocci, N. Bronzolino, M. Giordani, and F. Gradinetti Int. J. Mass Spectrom. 11 2006 255 256
20. S.F. Boys, and F. Bernardi Mol. Phys. 19 1970 553 566
21. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople Gaussian 03, revision B.03 2004 Gaussian Wallingford CT
22. For information on the 1st and 2nd ionization potentials of a Be atom, see: A.E. Kramida, and W.C.J. Martin Phys. Chem. Ref. Data 26 1997 1185 1194
23. L. Pauling Nature of the Chemical Bond and the Structure of Molecules and Crystals 3rd ed. 1960 Cornell University Press Ithaca, NY
24. R.D. Hancock, and A.E. Martell Chem. Rev. 89 1989 1875 1914
25. F.L. Hirshfeld Theor. Chim. Acta 44 1977 129 138
26. For a detailed analysis, see: K. Jug, and Z.B. Maksić Z.B. Maksić, Theoretical Models of Chemical Bonding, Part 3 1991 Springer Heidelberg-Berlin 235 288
27. I. Mayer Chem. Phys. Lett. 97 1983 270 277
28. I. Mayer J. Comput. Chem. 28 2007 204 221
29. S. Miertuš, E. Scrocco, and J. Tomasi J. Chem. Phys. 55 1981 117 129
30. S. Miertuš, and J. Tomasi J. Chem. Phys. 65 1982 239 245
31. Y. Inada, Y. Nakayama, and S. Funahashi J. Solution Chem. 33 2004 847 862
32. C.P. Kelly, C.J. Cramer, and D.G.J. Truhlar Chem. Theory Comput. 1 2005 1133 1152
33. H. Schmidbaur Coord. Chem. Rev. 215 2001 223 241
34. B.L. Scott, M. McCleskey, A. Chaudhary, E. Hong-Geller, and S. Gnanakaran Chem. Commun. 2008 2837 2847