Recoordination of a metal ion in the cavity of a crown compound: A theoretical study 1. Conformers of arylazacrown ethers and their complexes with Ca2+ cation

Russian Chemical Bulletin

Volumn 52, Issue 12, 2003, Pages 2646-2655

  Freidzon, A Ya ^a   Bagatur'yants, A A ^a   Gromov, S P ^a   Alfimov, M V ^a  

^a PHOTOCHEMISTRY CENTER   (Russian Federation)

Author keywords

Arylazacrown ethers; Azacrown containing dyes; Complexes with Ca 2+; Density functional theory; Photo induced recoordination; Quantum chemical calculations

Indexed keywords

CALCIUM DERIVATIVE; CROWN ETHER; HETEROCYCLIC COMPOUND;

ARTICLE; ATOMIC PARTICLE; CHEMICAL BOND; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRICITY; ION TRANSPORT; LIGHT; MOLECULAR MODEL; QUANTUM CHEMISTRY;

EID: 3543133622     PISSN: 10665285     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:RUCB.0000019881.11535.8b     Document Type: Article

References (18)

1. E. N. Ushakov, S. P. Gromov, O. A. Fedorova, and M. V. Alfimov, Izv. Akad. Nauk, Ser. Khim., 1997, 484 [Russ. Chem. Bull., 1997, 46, 463 (Engl. Transl.)].
2. E. N. Ushakov, S. P. Gromov, O. A. Fedorova, and M. V. Alfimov, Izv. Akad. Nauk, Ser. Khim., 1997, 484 [Russ. Chem. Bull., 1997, 46, 463 (Engl. Transl.)].
3. S. P. Gromov and M. V. Alfimov, Izv. Akad. Nauk, Ser. Khim., 1997, 641 [Russ. Chem. Bull., 1997, 47, 611 (Engl. Transl.)].
4. S. P. Gromov and M. V. Alfimov, Izv. Akad. Nauk, Ser. Khim., 1997, 641 [Russ. Chem. Bull., 1997, 47, 611 (Engl. Transl.)].
5. S. I. Druzhinin, M. V. Rusalov, B. M. Uzhinov, S. P. Gromov, S. A. Sergeev, and M. V. Alfimov, J. Fluoresc., 1999, 9, 33.
6. S. I. Druzhinin, S. P. Gromov, M. V. Alfimov, and K. A. Zachariasse, Abstrs. XX Int. Conf. on Photochemistry (Moscow, July 30 - August 4, 2001), Moscow, 2001, P299.
7. M. V. Alfimov, A. V. Churakov, Y. V. Fedorov, O. A. Fedorova, S. P. Gromov, R. E. Hester, J. A. K. Howard, L. G. Kuz'mina, I. K. Lednev, and J. N. Moore, J. Chem. Soc., Perkin Trans. 2, 1997, 2249.
8. S. P. Gromov, S. A. Sergeev, S. I. Druzhinin, M. V. Rusalov, B. M. Uzhinov, L. G. Kuz'mina, A. V. Churakov, J. A. K. Howard, and M. V. Alfimov, Izv. Akad. Nauk, Ser. Khim., 1999, 530 [Russ. Chem. Bull., 1999, 48, 525 (Engl. Transl.)].
9. S. P. Gromov, S. A. Sergeev, S. I. Druzhinin, M. V. Rusalov, B. M. Uzhinov, L. G. Kuz'mina, A. V. Churakov, J. A. K. Howard, and M. V. Alfimov, Izv. Akad. Nauk, Ser. Khim., 1999, 530 [Russ. Chem. Bull., 1999, 48, 525 (Engl. Transl.)].
10. A. A. Bagatur'yants, A. Ya. Freidzon, M. V. Alfimov, E. J. Baerends, J. A. K. Howard, and L. G. Kuz'mina, J. Mol. Struct. (THEOCHEM), 2002, 588, 55.
11. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys., 1980, 58, 1200.
12. A. D. Becke, Phys. Rev. A, 1988, 38, 3098.
13. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B, 1992, 46, 6671.
14. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 1996, 77, 3865.
15. D. N. Laikov, Chem. Phys. Lett., 1997, 281, 151.
16. K. Rurack, J. L. Bricks, G. Reck, R. Radeglia, and U. Resch-Genger, J. Phys. Chem. A, 2000, 104, 3087.
17. K. Kubo, E. Yamamoto, N. Kato, and A. Mori, Acta Crystallogr., Sect. C (Cr. Str. Comm.), 1999, 55, 1819.
18. Cambridge Structural Database System, Version 5.23, 2002.