Vibrational spectra and reinvestigation of the crystal structure of a polymeric copper(II)-orotate complex, [Cu(μ-HOr)(H2O) 2]n: The performance of new DFT methods, M06 and M05-2X, in theoretical studies

Vibrational Spectroscopy

Volumn 55, Issue 2, 2011, Pages 207-215

  Helios, Katarzyna ^a   Wysokiński, Rafał ^a   Pietraszko, Adam ^b   Michalska, Danuta ^a  

^a WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

^b INSTITUTE OF LOW TEMPERATURE AND STRUCTURE RESEARCH   (Poland)

Author keywords

Copper(II) complexes; DFT methods; M05 2X; M06; Orotic acid; Vibrational assignments

Indexed keywords

COPPER COMPLEXES; DFT METHODS; M05-2X; M06; OROTIC ACID; VIBRATIONAL ASSIGNMENT;

CARBOXYLATION; CARBOXYLIC ACIDS; COMPLEXATION; COPPER; COPPER COMPOUNDS; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGEN BONDS; MOLECULAR STRUCTURE; O RINGS; POLYMERS; SINGLE CRYSTALS; STRETCHING; VIBRATIONAL SPECTRA; X RAY DIFFRACTION;

CRYSTAL STRUCTURE;

EID: 79951724663     PISSN: 09242031     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.vibspec.2010.11.008     Document Type: Article

References (45)

1. A. Lehninger Principles of Biochemistry 1970 Worth Publishers New York p. 661
2. M. Falk Pharmazie 40 1985 377
3. H. Van der Meersch J. Pharm. Belg. 4 2006 97
4. H. Schmidbaur, H.G. Classen, and J. Helbig Angew. Chem. 102 1990 1122
5. O. Kumberger, J. Riede, and H. Schmidbaur Z. Naturforsch. Teil B 48 1993 961
6. F.L. Rosenfeldt Cardiovasc. Drugs Ther. 12 1998 147
7. J. Carter, GB 2356347 (2001).
8. T. Pirmez, J.C. Verschoren, BE 1000256 (1988).
9. T.T.B. Ha, A.M. Larsonneur-Galibert, P. Castan, and J. Jaud J. Chem. Crystall. 29 1999 565
10. M.J. Plater, M.R.St.J. Foreman, J.M.S. Skakle, and R.A. Howie Inorg. Chim. Acta 332 2002 135
11. R. Wysokiński, B. Morzyk-Ociepa, T. Głowiak, and D. Michalska J. Mol. Struct. 606 2002 241
12. R. Wysokiński, K. Hernik, R. Szostak, and D. Michalska Chem. Phys. 333 2007 37
13. D. Michalska, K. Hernik, R. Wysokiński, B. Morzyk-Ociepa, and A. Pietraszko Polyhedron 26 2007 4303
14. K. Helios, R. Wysokiński, W. Zierkiewicz, L.M. Proniewicz, and D. Michalska J. Phys. Chem. B 113 2009 8158
15. K. Helios, A. Pietraszko, R. Wysokiński, D.P. Strommen, and D. Michalska Vib. Spectrosc. 52 2010 1
16. D. Sun, R. Cao, Y. Liang, M. Hong, Y. Zhao, and J. Weng Aust. J. Chem. 55 2002 681
17. X. Li, Q. Shi, D. Sun, W. Bi, and R. Cao Eur. J. Inorg. Chem. 2004 2747
18. A.Q. Wu, F.K. Zheng, X. Liu, G.C. Guo, L.Z. Cai, Z.C. Dong, Y. Takano, and J.S. Huang Inorg. Chem. Commun. 9 2006 347
19. L.R. Falvello, D. Ferrer, M. Piedrafita, T. Soler, and M. Tomás Cryst. Eng. Commun. 9 2007 852
20. O.Z. Yeilel, H. Pasaoglu, K. Akdag, and O. Büyükgüngö r Polyhedron 26 2007 2761
21. M.S. Soylu, O.Z. Yeilel, B. Karabulut, and O. Büyükgü ngör Polyhedron 28 2009 2487
22. O.Z. Yeilel, H. Erer, G. Kastas, and I. Kani Polyhedron 29 2010 2600
23. O.Z. Yeilel, H. Erer, and O. Büyükgüngör Polyhedron 29 2010 1815 and references therein
24. Y. Zhao, and D.G. Truhlar Theor. Chem. Acc. 120 2008 215
25. G.M. Sheldrick Acta Crystal. A 64 2008 112
26. G.M. Sheldrick SHELX-97, Program for the Refinement of Crystal Structure 1993 University of Göttingen
27. K. Brandenburg DIAMOND, Version 3.0 2005 Crystal Impact GbR Bonn, Germany
28. A.D. Becke J. Chem. Phys. 104 1996 1040
29. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
30. Y. Zhao, N.E. Schultz, and D.G. Truhlar J. Chem. Theory Comput. 2 2006 364
31. Y. Zhao, and D.G. Truhlar J. Chem. Theory Comput. 3 2007 289
32. T.H. Dunning Jr., and P.J. Hay H.F. Schaefer III Modern Theoretical Chemistry vol. 4 1977 Plenum Press New York
33. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 270 and 299
34. D. Michalska, and R. Wysokiński Chem. Phys. Lett. 403 2005 211
35. P. Pulay, G. Fogarasi, F. Pang, and J.E. Boggs J. Am. Chem. Soc. 101 1979 2550
36. D.C. Bieńko, D. Michalska, S. Roszak, W. Wojciechowski, M.J. Nowak, and L. Lapinski J. Phys. Chem. A 101 1997 7834
37. H. Rostkowska, L. Lapinski, and M.J. Nowak Vib. Spectrosc. 49 2009 43
38. 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, 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 E.01 2004 Gaussian, Inc. Wallingford, CT
39. P. Meester, S.R. Fletcher, and A.C. Skapski J. Chem. Soc.: Dalton 1973 2575
40. M.D. Halls, J. Velkovski, and H.B. Schlegel Theor. Chem. Acc. 105 2001 413
41. A.S. Davydov Theory of Molecular Excitons 1971 Plenum Press New York
42. K. Nakamoto Infrared and Raman Spectra of Inorganic and Coordination Compounds, Part B 2009 John Wiley & Sons Inc. New York
43. B. Morzyk-Ociepa, and E. Rozycka-Sokolowska J. Mol. Struct. 784 2006 69
44. P. Drodewski, A. Broyna, and M. Kubiak Polyhedron 23 2004 1785
45. P. Drodewski, and A. Broyna Spectrochim. Acta A 62 2005 703