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SPECTRAL INVESTIGATIONS AND DFT STUDY OF MIXED THEOPHYLLINE-N,N-CHELATING … theophylline (0.4 g, 2.02 mmol) in water (15 cm 3 ), N,N-dimethyl-ethylenediamine (0.5 cm 3 ) was added. The resulted clear solution was mixed with a second solution of Cu(NO 3 ) 2·2H 2 O (0.2195 g, 1 mmol) in an N,N-dimethylethylenediamine–water mixture (1:5). The reaction mixture was heated at 50°C for 60 min. under stirring and stored at room temperature over night. The resulted blue polycrystalline powder was collected by filtration, washed with aqueous N,N-dimethyl-ethylenediamine (5%) and dried. M.W.: 545.78. Yield: 81%. Elemental analysis: found (calc.) for C 18 H 30 N 10 O 6 Cu: C 39.58 (39.56), H 5.54 (5.45), N 25,66 (25.41). (N,N,N’,N’-tetramethyl-ethylenediamine)(aqua)-bis(theophyllinato) - copper(II) monohydrate, [Cu(th) 2 (tmeda)(H 2 O)]·0.5H 2 O (2) was obtained similarly from N,N,N,N-tetramethyl-ethylenediamine. M.W.: 556.08. Yield: 62%. Aqua-(meso-1,2-diphenyl-ethylenediamine)-bis(theophyllinato)- copper(II) pentahydrate (3), [Cu(th) 2 (dpen)(H 2 O)]·5H 2 O was obtained with the same procedure, by heating at reflux for 3 hours, from (meso-1,2-diphenylethylenediamine). Violet crystals were collected. M.W.: 742.25. Yield: 41%. Elemental analysis: found (calc.) for C 28 H 42 N 10 O 10 Cu: C 45.33 (45.31), H 5.18 (5.70), N 18.63 (18.87). ACKNOWLEDGMENT The authors thank Prof.dr. Ionel Haiduc for useful discussions. A. Z. K. acknowledges financial support from grant PCCE-140/2008. All calculations were done at CMMCCC facility, Babeş-Bolyai University, Faculty of Chemistry and Chemical Engineering. REFERENCES 1. W. J. Birdsall, M. S. Zitzman, Journal of Inorganic and Nuclear Chemistry, 1979, 41, 116. 2. W. J. Birdsall, Inorg. Chim. Acta, 1985, 99, 59. 3. D. J. Szalda, T. J. Kistenmacher, L. G. Marzilli, Journal of The American Chemical Society, 1976, 98 (26), 8371. 4. A. Romerosa, J. Suarez-Varela, M. A. Hidalgo, J. C. Avila-Roson, E. Colacio, Inorganic Chemistry, 1997, 36, 3784. 5 S. Gál, J. Madarász, E. Forizs, I. Labádi, V. Izvekov, G. Pokol, Journal of Thermal Analysis and Calorimetry, 1998, 53, 343. 6. E. Forizs, A. Debreczeni, A.-Z. Kun, A. Patrut, L. David, O. Cozar, Revue Roumaine de Chimie, 2010, 55, 697. 271
CSILLA NAGY, CRISTINA SOMEŞAN, ATTILA-ZSOLT KUN, BÉLA MIHÁLY, EDIT FORIZS, LEONTIN DAVID 7. B. Mihály, E. Forizs, A.-Z. Kun, I. Silaghi-Dumitrescu, Acta Crystallographica, 2009, E65, m579. 8. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski and D. J. Fox, Gaussian 09, Revision A.02, Gaussian, Inc., Wallingford CT, 2009. 9. M. L. Calatayud, I. C.M. Julve, J. Sletten, Journal of Molecular Structure, 2008, 876, 328. 10. V. Vrábel, J. Garaj, J. Sivý, D. Oktavec, Acta Crystallographica, 1999, C55, 551. 11. S. Kobayashi, R. Matsubara, Y. Nakamura, H. Kitagawa, M. Sugiura, Journal of The American Chemical Society, 2003, 125, 2507. 12. P. Bombicz, J. Madarász, E. Forizs, M. Czugler, G. Pokol, S. Gál, A. Kálmán, Zeitschrift fur Kristallogrophie, 2000, 215 (5), 317. 13. A. R. Allouche, Gabedit 2.3.9, http://gabedit.sourceforge.net 272
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CHEMIA 3/2011
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CORINA COSTESCU, LAURA CORPAŞ, NIC
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Studia Universitatis Babes-Bolyai C
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MONICA BAIA, MONICA SCARISOREANU, I
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STUDIA UBB CHEMIA, LVI, 3, 2011 (p.
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PREPARATION, CHARACTERIZATION AND S
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SPECTROSCOPIC EVIDENCE OF COLLAGEN
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CORNEL-VIOREL POP, TRAIAN ŞTEFAN,
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VITALY ERUKHIMOVITCH, IGOR MUKMANOV
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DUMITRU GEORGESCU, ZSOLT PAP, MONIC
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MAHDIEH AZARI, ALI IRANMANESH DEFIN
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MAHDIEH AZARI, ALI IRANMANESH V ( G
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MAHDIEH AZARI, ALI IRANMANESH Now,
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MAHDIEH AZARI, ALI IRANMANESH Let T
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MAHDIEH AZARI, ALI IRANMANESH Let G
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MAHDIEH AZARI, ALI IRANMANESH ACKNO
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CRISTINA GRUIAN, HEINZ-JÜRGEN STEI
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CYCLODEXTRINS AND SMALL UNILAMELLAR
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CYCLODEXTRINS AND SMALL UNILAMELLAR
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PROTEIN ADHESION TO BIOACTIVE MICRO
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LC/MS ANALYSIS OF STEROLIC COMPOUND
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LC/MS ANALYSIS OF STEROLIC COMPOUND
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INVESTIGATION OF THE EFFECTS OF DEG
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PM3 CONFORMATIONAL ANALYSIS OF THE
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EDINA DORDAI, DANA ALINA MĂGDAŞ,
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UV ABSORPTION PROPERTIES OF DOPED P
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UV ABSORPTION PROPERTIES OF DOPED P
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ALI MADANSHEKAF, MARJAN MORADI wher
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EVALUATION OF FREE RADICAL CONCENTR
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ECCENTRIC CONNECTIVITY INDEX OF TOR
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ECCENTRIC CONNECTIVITY INDEX OF TOR
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