Spectroscopic characterization, X-ray structure, antimicrobial activity and DFT calculations of novel dipicolinate copper(II) complex with 2,6-pyridinedimethanol

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 84, Issue 1, 2011, Pages 168-177

  Tamer, Ömer ^a   Sariboǧa, Bahtiyar ^b   Uçar, Brahim ^a   Büyükgüngör, Orhan ^a  

^a ONDOKUZ MAYIS UNIVERSITY   (Turkey)

^b Nevehir University   (Turkey)

Author keywords

Antimicrobial activity; Dipicolinic acid; Quantum chemical calculations; UV vis; Vibrational spectra; X ray diffraction

Indexed keywords

ANTI-MICROBIAL ACTIVITY; ANTIBACTERIAL AND ANTIFUNGAL ACTIVITY; COMPLEX MOLECULES; COPPER COMPLEXES; COPPER IONS; DFT CALCULATION; DIPICOLINIC ACIDS; EPR PARAMETERS; EXPERIMENTAL DATA; FRONTIER ORBITALS; GEOMETRY OPTIMIZATION; GRAM-NEGATIVE BACTERIA; GRAM-POSITIVE BACTERIUM; HYBRID DENSITY; IR DATA; MOLECULAR GEOMETRIES; OCTAHEDRAL GEOMETRY; OXYGEN ATOM; POLARIZABLE CONTINUUM MODEL; PYRIDINE-2; PYRIDINE-NITROGEN ATOM; QUANTUM CHEMICAL CALCULATIONS; SINGLE CRYSTAL X-RAY STRUCTURES; SPECTROSCOPIC CHARACTERIZATION; STRUCTURAL PARAMETER; SUPRAMOLECULAR INTERACTIONS; SUPRAMOLECULAR STRUCTURE; UV-VIS; X-RAY STRUCTURE;

ATOMIC SPECTROSCOPY; BACTERIA; BACTERIOLOGY; CARBOXYLATION; CONTINUUM MECHANICS; COPPER; CRYSTAL STRUCTURE; GEOMETRY; HYDROGEN BONDS; ORGANIC ACIDS; PYRIDINE; QUANTUM CHEMISTRY; SINGLE CRYSTALS; SUPRAMOLECULAR CHEMISTRY; X RAY DIFFRACTION;

COPPER COMPOUNDS;

2,6 PYRIDINEDIMETHANOL; 2,6-PYRIDINEDIMETHANOL; ANTIINFECTIVE AGENT; COPPER; DIPICOLINIC ACID; DRUG DERIVATIVE; LIGAND; METHANOL; PICOLINIC ACID DERIVATIVE; PYRIDINE DERIVATIVE;

ARTICLE; BACTERIUM; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DRUG EFFECT; ELECTRON; ELECTRON SPIN RESONANCE; HYDROGEN BOND; INFRARED SPECTROSCOPY; MICROBIOLOGICAL EXAMINATION; QUANTUM THEORY; THERMODYNAMICS; VIBRATION; X RAY; X RAY CRYSTALLOGRAPHY;

ANTI-INFECTIVE AGENTS; BACTERIA; COPPER; CRYSTALLOGRAPHY, X-RAY; ELECTRON SPIN RESONANCE SPECTROSCOPY; ELECTRONS; HYDROGEN BONDING; LIGANDS; METHANOL; MICROBIAL SENSITIVITY TESTS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PICOLINIC ACIDS; PYRIDINES; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; THERMODYNAMICS; VIBRATION; X-RAYS;

EID: 80054924853     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.09.025     Document Type: Article

References (68)

1. S. Udo J. Agric. Chem. Soc. Jpn. 12 1936 386 394
2. K.E. Edgecombe, D.F. Weaver, and V.H. Smith Jr. Can. J. Chem. 72 1994 1388 1403
3. H.F. Hameka, J.O. Jensen, J.L. Jensen, C.N. Merrow, and C.P. Vlahacos J. Mol. Struct. (Theochem.) 365 1996 131 141
4. R.P. Singh Curr. Sci. 56 1987 1232 1234
5. C. Ma, C. Chen, Q. Liu, D. Liao, and L. Li Eur. J. Inorg. Chem. 122 2003 7 1231
6. M. Ranjbar, H. Aghabozorg, and A. Moghimi Acta Crystallogr. E 58 2002 m304 m306
7. M. Devereux, M. McCann, V. Leon, V. McKee, and R.J. Ball Polyhedron 21 2002 1063 1071
8. C. Ma, C. Fan, C. Chen, and Q. Liu Acta Crystallogr. C 58 2002 m553 m555
9. M. Koman, M. Melnik, and J. Moncol Inorg. Chem. Commun. 3 2000 262 266
10. L. Mao, Y. Wang, Y. Qi, M. Cao, and C. Hu J. Mol. Struct. 688 2004 197 201
11. Uar, A. Bulut, and O. Büyükgüngör Acta Crystallogr. C 61 2005 m479 m482
12. Uar, A. Bulut, A. Karada, and C.C. Kazak J. Mol. Struct. 837 2007 38 42
13. Uar, I. Bulut, B. Karabulut, A. Bulut, and O. Büyükgü ngör J. Mol. Struct. 834-836 2007 336 344
14. A.C. Saladino, and S.C. Larsen Catal. Today 105 2005 122 133
15. K.J. Almeida, Z. Rinkevicius, H.W. Hugosson, A.C. Ferreira, and H. Agren Chem. Phys. 332 2007 176 187
16. Clinical and Laboratory Standards Institute (CLSI) Methods of Dilution Antimicrobial Susceptibility Tests for Bacteria that Grow Aerobically Approved Standard, 7th ed. 2006 CLSI Wayne M7-A7
17. National Committee for Clinical Laboratory Standards Reference Method for Broth Dilution Antifungal Susceptibility Testing of Yeasts Approved Standard, 2nd ed. 2002 NCCLS Wayne M27-A2
18. Stoe, and Cie X-AREA (Version 1.18) and X-RED (Version 1.04) 2002 Stoe & Cie Darmstadt, Germany
19. G.M. Sheldrick SHELXS97 and SHELXL97 University of Gottingen, Germany 1997
20. A.L. Spek J. Appl. Crystallogr. 36 2003 7 13
21. K. Brandenburg DIAMOND, Demonstrated Version 2005 Crystal Impact GbR Bonn, Germany
22. 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 B.05 2003 Gaussian Inc. Pittsburgh, PA
23. R. Dennington, I.I.T. Keith, and J. Milliam GaussView Version 4.1.2 2007 Semichem Inc. Shawnee Mission, KS
24. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 270 283
25. W.R. Wadt, and P.J. Hay J. Chem. Phys. 82 1985 284 298
26. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 299 310
27. H.B. Schlegel J. Comput. Chem. 3 1982 214 218
28. R. Ditchfield, W.J. Hehre, and J.A. Pople J. Chem. Phys. 54 1971 724 728
29. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785 789
30. A.D. Becke J. Chem. Phys. 98 1993 5648 5652
31. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Peterson, D.J. Singh, and C. Fiolhais Phys. Rev. B 46 1992 6671 6687
32. J.P. Perdew, K. Burke, and Y. Wang Phys. Rev. B 54 1996 16533 16539
33. S.H. Vosko, L. Wilk, and M. Nusair Can. J. Phys. 58 1980 1200 1211
34. J.P. Perdew Phys. Rev. B 33 1986 8822 8824
35. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865 3868
36. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 78 1997 13961399
37. K. Burke, J.P. Perdew, and Y. Wang J.F. Dobson, G. Vignale, M.P. Das, Electronic Density Functional Theory: Recent Progress and New Directions 1998 Plenum
38. F.A. Hamprecht, A.J. Cohen, D.J. Tozer, and N.C. Handy J. Chem. Phys. 109 1998 6264 6271
39. O. Gunnarsson, and B.I. Lundqvist Phys. Rev. B 13 1976 4274 4298
40. A.S. Menon, and L. Radom J. Phys. Chem. A 112 2008 13225 13230
41. P.M. Wojciechowski, W. Zierkiewicz, D. Michalska, and P. Hobza J. Chem. Phys. 118 2003 10900 10911
42. D. Michalska, K. Hernik, R. Wysokinski, B. Morzyk-Ociepa, and A. Pietraszko Polyhedron 26 2007 4303 4313
43. J. Tomasi, B. Mennucci, and R. Cammi Chem. Rev. 105 2005 2999 3094
44. A.E. Reed, L.A. Curtiss, and F. Weinhold Chem. Rev. 88 1988 899 926
45. K.J. Kim, J.H. Lee, and S.H. Lee J. Magn. Magn. Mater. 279 2004 173 177
46. B. Murphy, and B. Hathaway Coord. Chem. Rev. 243 2003 237 262
47. G.A. Abada, I. Mutakainen, U. Turpeinen, and J. Reedjik Acta Crystallogr. E 58 2002 m55 m57
48. Uar,. Bulut, A. Bulut, and A. Karada Struct. Chem. 20 2009 825 838
49. Uar, A. Bulut, and O. Büyükgüngör J. Phys. Chem. Solids 68 2007 2271 2277
50. C. Yenikaya, M. Poyraz, M. Sari, F. Demirci, H. ilkimen, and O. Büyükgüngör Polyhedron 28 2009 3526 3532
51. M. Du, H. Cai, and X-J. Zhao Inorg. Chim. Acta 359 2006 673 679
52. J.J. Perry, G.J. McManus, and M.J. Zaworotko J. Chem. Crystallogr. 34 2004 877 881
53. M. Koman, and M. Melnik Polyhedron 16 1997 2721 2726
54. S. Demir, T. Veysel, B. Yilmaz, O. Sariboga, J. Buyukgungor, and Mrozinski J. Inorg. Organomet. Polym. 20 2010 220 228
55. S. Chandra, S. Raizada, M. Tyagi, and P.K. Sharma Spectrochim. Acta A 69 2008 816 821
56. O.L. Malkina, J. Vaara, B. Schimmelpfenning, M. Munzarova, V.G. Malkin, and M. Kaupp J. Am. Chem. Soc. 122 2000 9206 9218
57. M. Engstrom, B. Minaev, O. Vahtras, and H. Agren Chem. Phys. 237 1998 149 158
58. F. Neese J. Chem. Phys. 122 2005 34107 34119
59. S.I. Gorelsky, SWizard Program Revision 4.5, http://www.sg.chem.net/, University of Ottawa, Ottawa, Canada, 2010.
60. J.P. Merrick, D. Moran, and L. Radom J. Phys. Chem. A 111 2007 11683 11700
61. P. Carmona Spectrochim. Acta A 36 1980 705 712
62. G.A. van Albada, S. Gorter, and J. Reedijk Polyhedron 18 1999 1821 1824
63. S.D. Robinson, and M.F. Uttley J. Chem. Soc. Dalton Trans. 18 1973 1912 1920
64. A. Topacli, and S. Bayari Spectrochim. Acta Part A 55 1999 1389 1394
65. A. Topacli, and S. Akyüz Spectrochim. Acta Part A 51 1995 633 641
66. A.A. Kolomenskii, and H.A. Schuessler Spectrochim. Acta A 61 2005 647 651
67. K. McCann, and J. Laane J. Mol. Struct. 890 2008 346 358
68. A.C. Gonzalez-Baro, E.E. Castellano, O.E. Piro, and B.S. Parajon-Costa Polyhedron 24 2005 49 55