![KVANTOVO-HIMIChESKIE RASChETY METODOM FUNKCIONALA PLOTNOSTI STRUKTURNYH I TERMODINAMIChESKIH PARAMETROV FORMIROVANIYa AKVAKOMPLEKSOV Cu(II) V POLOSTI KUKURBIT[n]URILOV (n=6,8)](/upload/21232f297a57a5a743894a0e4a801fc3/journals/cover/95166a87c76a31158ddbba941da1ca51.jpeg)
Hermodynamic and structural parameters of inclusion compounds based on the copper(II) aquacomplexes and cucurbit[n]urils (n=6,8) within the density functional theory have been calculated.
теория функционала плотности, континуальная модель РСМ, кавитанд, кукурбит[n]урил, аквакомплекс, соединения включения, density functional theory, PCM, cavitand, cucurbit[n]uril, aquacomplex, inclusion compounds
1. T.V. Mit'kina, D.Yu. Naumov, O.A. Geras'ko, F.M. Dolgushin, K. Visent, R. Yusar, M.N. Sokolov, V.P. Fedin, Izvestiya AN. Seriya himicheskaya, 11, 2414-2419 (2004).
2. E.A. Kimura, C.A. Dalimunte, A. Yamashita, R. Machida, J. Chem. Soc., Chem. Commun., 15, 1041-1043 (1985).
3. E. Kimura, Y. Kurogi, T. Takahashi, Inorg. Chem., 30, 22, 4117-4121 (1991).
4. M. Botta, Eur. J. Inorg. Chem., 3, 399-407 (2000).
5. L. Thunus, R. Lejeune, Coord. Chem. Rev., 184, 1, 125-155 (1999).
6. V.V. Bakovec, V.A. Nadolinnyy, S.B. Erenburg, An.M. Kuznecov, I.P. Dolgovesova, Zhurnal neorganicheskoy himii, 55, 12, 2011-2016 (2010).
7. A.N. Masliy, T.N. Grishaeva, An.M. Kuznecov, V.V. Bakovec, Zhurnal strukturnoy himii, 48, 3, 565-569 (2007).
8. V.V. Bakovets, A.N. Masliy, A.M. Kuznetsov, J. Phys. Chem. 112, 38, 12010-12013 (2008).
9. T.N. Grishaeva, A.N. Masliy, An.M. Kuznecov, V.V. Bakovec, Butlerovskie soobscheniya, 13, 2, 22-27 (2008).
10. T.N. Grishaeva, A.N. Masliy, An.M. Kuznecov, V.V. Bakovec, Zhurnal neorg. himii, 55, 10, 1689-1694 (2010).
11. T.N. Grishaeva, A.N. Masliy, V.V. Bakovec, An.M. Kuznecov, Vestnik Kazanskogo tehnologicheskogo universiteta, 9, 18-25 (2010).
12. T.N. Grishaeva, A.N. Masliy, V.V. Bakovec, An.M. Kuznecov, Vestnik Kazanskogo tehnologicheskogo universiteta, 6, 7-15 (2011).
13. T.N. Grishaeva, A.N. Masliy, An.M. Kuznecov, V.V. Bakovec, Butlerovskie soobscheniya, 26, 9, 1-13 (2011).
14. T.N. Grishaeva, A.N. Masliy, V.V. Bakovec, An.M. Kuznecov, Vestnik Kazanskogo tehnologicheskogo universiteta, 15, 6, 23-29 (2012).
15. D.N. Laikov, Chem. Phys. Lett., 281, 151-156 (1997).
16. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett., 77, 3865-3868 (1996).
17. D.N. Laikov, Chem. Phys. Lett., 416, 116-120 (2005).
18. Gaussian 09, Revision B.01, M.J. Frisch, ..., J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian, Inc., Wallingford CT, 2010.
19. S. Miertus, E. Scrocco, J. Tomasi, Chem. Phys., 55, 117-129 (1981).
20. S. Miertus, J. Tomasi, Chem. Phys., 65, 239-245 (1982).
21. M. Cossi, V. Barone, R. Cammi, J. Tomasi, Chem. Phys. Lett., 255, 327-335 (1996).
22. B. Mennucci, J. Tomasi, J. Chem. Phys., 106, 5151-5158 (1997).
23. B. Mennucci, E. Cancès, J. Tomasi, J. Phys. Chem. B., 101, 10506-10517 (1997).
24. R. Cammi, B. Mennucci, J. Tomasi, J. Phys. Chem. A., 103, 9100-9108 (1999).
25. M. Cossi, V. Barone, M.A. Robb, J. Chem. Phys., 111, 5295-5302 (1999).
26. R. Cammi, B. Mennucci, J. Tomasi, J. Phys. Chem. A., 104, 5631-5637 (2000).
27. M. Cossi, V. Barone, J. Chem. Phys., 112, 2427-2435 (2000).
28. M. Cossi, V. Barone, J. Chem. Phys., 115, 4708-4717 (2001).
29. M. Cossi, N. Rega, G. Scalmani, V. Barone, J. Chem. Phys., 114, 5691-5701 (2001).
30. M. Cossi, G. Scalmani, N. Rega, V. Barone, J. Chem. Phys., 117, 43-54 (2002).
31. M. Cossi, N. Rega, G. Scalmani, V. Barone, J. Comp. Chem., 24, 669-681 (2003).
32. A.D. Berke, J.Chem. Phys., 98, 5648-5652 (1993).
33. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B., 37, 785-789 (1988).
34. A.N. Masliy, T.N. Grishaeva, An.M. Kuznecov, V.V. Bakovec, Zhurnal strukturnoy himii, 50, 4, 413-418 (2009).
35. T.N. Grishaeva, A.N. Masliy, V.V. Bakovec, An.M. Kuznecov, Vestnik Kazanskogo tehnologicheskogo universiteta, 12, 394-401 (2010).
