A DFT/TD DFT study of the structure and spectroscopic properties of 5-methyl-2-(8-quinolinyl)benzoxazole and its complexes with Zn(II) ion

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 75, Issue 2, 2010, Pages 773-781

  Guzow, Katarzyna ^a   Milewska, Magda ^a   Czaplewski, Cezary ^a   Wiczk, Wiesław ^a  

^a UNIVERSITY OF GDA SK   (Poland)

Author keywords

Benzoxazole; DFT; Quantum chemistry; UV spectra; Zn complexes

Indexed keywords

BASIS SETS; BENZOXAZOLE; DFT METHOD; DFT STUDY; DIHEDRAL ANGLES; EMISSION TRANSITION; EXPERIMENTAL SPECTRA; OSCILLATOR STRENGTHS; SPECTROSCOPIC PROPERTY; UV SPECTRUM; ZN COMPLEX;

BOND LENGTH; QUANTUM THEORY; ULTRAVIOLET SPECTROSCOPY; ZINC; ZINC COMPOUNDS;

PROBABILITY DENSITY FUNCTION;

5 METHYL 2 (8 QUINOLINYL)BENZOXAZOLE; 5-METHYL-2-(8-QUINOLINYL)BENZOXAZOLE; BENZOXAZOLE DERIVATIVE; QUINOLINE DERIVATIVE; ZINC DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; METABOLISM; QUANTUM THEORY; THERMODYNAMICS; ULTRAVIOLET SPECTROPHOTOMETRY;

BENZOXAZOLES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; QUINOLINES; SPECTROPHOTOMETRY, ULTRAVIOLET; THERMODYNAMICS; ZINC COMPOUNDS;

EID: 74149086161     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2009.11.053     Document Type: Article

References (38)

1. de Groot M., and Buma W.J. Chem. Phys. Lett. 435 (2007) 224
2. Clark A.E. J. Chem. Phys. A 110 (2006) 3790
3. Stepanian S.G., Reva I.D., Radchenko E.D., and Adamowicz L. J. Chem. Phys. A 103 (1999) 4404
4. Baraldi I., Benassi E., Cirba S., Šindler-Kulyk M., Škorić I., and Spalletti A. Chem. Phys. 353 (2008) 163
5. Nowacki A., and Liberek B. J. Chem. Phys. A 112 (2008) 7072
6. Lapouge C., Butnix G., and Poizat O. Chem. Phys. 348 (2008) 209
7. Thut M., Tanner C., Steinlin A., and Leutwyler S. J. Phys. Chem. A 112 (2008) 5566
8. Abramov S., Schweke D., Zilberg S., and Haas Y. Chem. Phys. 335 (2007) 79
9. Snehalatha M., Ravikumar C., Sekar N., Jayakumar V.S., and Joe I.H. J. Raman Spectrosc. 39 (2008) 928
10. Zeinalipur-Yazdi C.D., and Pullman D.P. J. Chem. Phys. B 112 (2008) 7377
11. Kishi R., Umezaki S., Fukui H., Minami T., Kubota K., Takahashi H., and Nakano M. Chem. Phys. Lett. 454 (2008) 91
12. Davidson E.R., Eichinger B.E., and Robinson B.H. Opt. Mater. 29 (2006) 360
13. Cornard J.-P., Rasmiwetti R., and Merlin J.-C. Chem. Phys. 309 (2005) 239
14. Casasnovas R., Silvà A., Frau J., Donoso J., and Muñoz F. Chem. Phys. 355 (2009) 149
15. Cornard J.-P., and Lapouge C. Chem. Phys. Lett. 438 (2007) 41
16. Cornard J.-P., Lapouge C., and Merlin J.-C. Chem. Phys. 340 (2007) 273
17. Chang C.J., Jawoeski J., Nolan E.M., Sheng M., and Lippard S.J. Proc. Natl. Acad. Sci. U.S.A. 101 (2004) 1129
18. Schults M.D., Pearce D.A., and Imperiali B. J. Am. Chem. Soc. 125 (2003) 10591
19. Henary M.M., Wu Y., and Fahrni C.J. Chem. Eur. J. 10 (2004) 3015
20. Hanaoka K., Kikuchi K., Kojima H., Urano Y., and Nagano T. J. Am. Chem. Soc. 126 (2004) 12470
21. Liu Z., Zhang C., Li Y., Wu Z., Qian F., Yang X., He W., Gao X., and Guo Z. Org. Lett. (2009) 10.1021/ol802537c
22. S.S.A. Specfit Global Analysis Systems, Marlborough, MA, USA, 2004.
23. Grampp H., Maeder M., Meyer C.J., and Zuberbühler A. Talanta 32 (1985) 1133
24. Grampp H., Maeder M., Meyer C.J., and Zuberbühler A. Talanta 33 (1986) 943
25. Polster J., and Lachmann H. Spectrometric Titrations (1989), VCH, New York
26. http://avogadro.openmolecules.net/.
27. Colucci W.J., Tilstra L., Sattler M.C., Fronczek F.R., and Barkley M.D. J. Am. Chem. Soc. 112 (1990) 9182
28. Wiczk W., Stachowiak K., Skurski P., Łankiewicz L., Michniewicz A., and Rój A. J. Am. Chem. Soc. 118 (1996) 8300
29. Guzow K., Milewska M., Wróblewski D., Giełdoń A., and Wiczk W. Tetrahedron 60 (2004) 11889
30. K. Guzow, Ph.D. Thesis, University of Gdańsk, 2004.
31. Dreuw A., and Head-Gordon M. Chem. Rev. 105 (2005) 4009
32. Cai Z.-L., Sendt K., and Reamers J.R. J. Chem. Phys. 117 (2002) 5543
33. Dreuw A., and Head-Gordon M. J. Am. Chem. Soc. 126 (2004) 4007
34. Kostrowicki J., and Liwo A. Comput. Chem. 11 (1987) 195
35. Shen X., Shi X., Kang B., Liu Y., Tong Y., Jiang H., and Chen K. Polyhedron 17 (1998) 4049
36. Kwong H.-L., Lau K.-M., Lee W.-S., and Wong W.-T. New J. Chem. 23 (1999) 629
37. Bu X.-H., Liu H., Du M., Wong K.M.-C., and Yam V.W.-W. Inorg. Chim. Acta 333 (2002) 32
38. Kozhevnikov V.N., Shabunina O.V., Kopchuk D.S., Ustinova M.M., König B., and Kozhevnikov D.N. Tetrahedron 64 (2008) 8963