Structural and computational studies of geometric isomers of 2-(4-methoxystyryl)-1,3-benzothiazole and preparation of their complexes with zinc halides

Journal of Molecular Structure

Volumn 938, Issue 1-3, 2009, Pages 125-132

  Daković, Marijana ^a   Čičak, Helena ^a   Soldin, Željka ^a   Tralić Kulenović, Vesna ^b  

^a UNIVERSITY OF ZAGREB   (Croatia)

^b UNIVERSITY OF ZAGREB   (Croatia)

Author keywords

cis and trans 2 (4 Methoxystyryl) 1,3 benzothiazole; Crystal structure; DFT and HF calculations; Weak interactions; Zn complexes

Indexed keywords

BENZOTHIAZOLES; CIS- AND TRANS-2-(4-METHOXYSTYRYL)-1,3-BENZOTHIAZOLE; HF CALCULATIONS; WEAK INTERACTIONS; ZN COMPLEX;

ELECTRON TRANSITIONS; ISOMERIZATION; ISOMERS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; ZINC; ZINC COMPOUNDS;

CRYSTAL STRUCTURE;

EID: 70449631032     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2009.09.013     Document Type: Article

References (44)

1. Goldfarb R.H., Kitson R.P., Yoshino K.W., Horohita N., Kotera Y., Inoue Y., and Ohashi M. Anticancer Res. 19 (1999) 1663
2. Sener E.A., Arpaci O.T., Yalcin I., and Altanlar N. Farmaco 55 (2000) 397
3. Nadkarn A.B., Kamath R.V., and Khadse G.B. Indian J. Heterocycl. Chem. 9 (2000) 309
4. Racané L., Tralić-Kulenović V., Fišer-Jakić L., Boykin D.W., and Karminski-Zamola G. Heterocycles 55 (2001) 2085
5. Petkov I., Deligeorgiev T., and Timtcheva I. Dyes Pigments 35 (1997) 171
6. Fu H.Y., Sun X.Y., Gao X.D., Xiao F., and Shao B.X. Synthetic Metals 159 (2009) 254
7. Janiak C. Dalton Trans. (2003) 2781
8. Rosenberg B., Van Camp L., Trosko J.E., and Mansour V.H. Nature 222 (1969) 385
9. Muir J.A., Gomez G.M., Muir M.M., Cox O., and Cadiz M.E. Acta Crystallogr. C43 (1987) 1258
10. Muir J.A., Gomez G.M., Muir M.M., Cadiz M.E., and Cox O. Acta Crystallogr. C44 (1988) 803
11. Gomez G.M., Muir M.M., Muir J.A., and Cox O. Acta Crystallogr. C44 (1988) 1554
12. Muir M.M., Gomez G.M., Cadiz M.E., and Muir J.A. Inorg. Chim. Acta 168 (1990) 47
13. Lozano C.M., Muir M.M., Tang X., and Li Y. J. Chem. Crystallogr. 24 (1994) 639
14. Lozano C.M., Cox O., Muir M.M., Morales J.D., Rodríguez-Cabán J.L., Vivas-Mejía P.E., and Gonzales F.A. Inorg. Chim. Acta 271 (1998) 137
15. Popović Z., Mrvoš-Sermek D., Soldin Z., and Tralić-Kulenović V. Acta Crystallogr. C57 (2001) 20
16. Popović Z., Soldin Z., Pavlović G., Matković-Čalogović D., Mrvoš-Sermek D., and Rajić-Linarić M. Struct. Chem. 13 5/6 (2002) 425
17. Popović Z., Pavlović G., Soldin Z., Tralić-Kulenović V., and Racané L. Acta Crystallogr. C59 (2003) m4
18. Pavlović G., Soldin Z., Popović Z., and Tralić-Kulenović V. Polyhedron 26 (2007) 5162
19. Ried S., and Hinschung J.L. Ann. Chem. 600 (1956) 47
20. Oxford Diffraction, CrysAlisPro Version 171.32, Oxford Diffraction Ltd., Abingdon, Oxfordshire, England, 2007.
21. Sheldrick G.M. Acta Crystallogr. A64 (2008) 112
22. Farrugia L.J. J. Appl. Crystallogr. 30 (1997) 565
23. Bruno I.J., Cole J.C., Edgington P.R., Kessler M.K., Macrae C.F., McCabe P., Pearson J., and Taylor R. Acta Crystallogr. B58 (2002) 389
24. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., et al. Gaussian 03, Revision C02 (2004), Gaussian Inc., Pittsburgh, PA
25. Parr R.G., and Yang W. Density-Functional Theory of Atoms and Molecules (1989), Oxford University Press, Oxford
26. Adamo C., and Barone V. J. Chem. Phys. 108 (1998) 664
27. Lynch B.J., Zhao Y., and Truhlar D.G. J. Phys. Chem. A 107 (2003) 1384
28. Available from: http://cccbdb.nist.gov/.
29. Roothaan C.C.J. Rev. Mod. Phys. 23 (1951) 69
30. Fukui K. Acc. Chem. Res. 14 (1981) 363
31. Colthup N.B., Daly L.H., and Wiberley S.E. Introduction to Infrared and Raman Spectroscopy (1964), Academic Press, New York
32. Rao C.N.R., and Venkataraghavan R. Can. J. Chem. 42 (1964) 43
33. Allen H.F., and Motherwell W.D.S. Acta Crystallogr. B58 (2002) 380
34. Bruno I.J., Cole J.C., Edgington P.R., Kesser M., Macrae C.F., McCabe P., Pearson J., and Taylor R. Acta Crystallogr. B58 (2002) 389
35. Fedorov S.P., Fedorova O.A., Andryukhina E.N., Gromov S.P., Alfimov M.V., Kuzmina L.G., Howard J.A.K., and Aaron J.-J. New J. Chem. 27 (2003) 280
36. Cao D.-X., Fang Q., Wang D., Liu Z.-Q., Xue G., Xu G.-B., and Yu W.-T. Eur. J. Org. Chem. (2003) 3625
37. Kuzma L.G., Fedorova O.A., Andryukhina E.N., Mashura M.M., Gromov S.P., and Alfimov M.V. Kristallographiya (Russ.) (Crystallogr. Rep.) 51 (2006) 467
38. Yin J., Kumar P., Dimmock J.R., and Quail J.W. Acta Crystallogr. C51 (1995) 2700
39. Muir J.A., Cox O., Bernerd L.A., and Muir M.M. J. Crystallogr. Specrtrosc. Res. 22 (1992) 695
40. Cox O., Cordero M., Pineiro S., and Huang S.D. Acta Crystallogr. C53 (1997) 310
41. Trinajstić N. Tetrahedron Lett. 12 (1968) 1529
42. Bernstein J., Davies R.E., Shimoni L., and Chang N.-L. Angew. Chem. Int. Ed. Engl. 34 (1995) 1555
43. Etter M.C. Acc. Chem. Res. 23 (1990) 120
44. Cembran A., Bernardi F., Garavelli M., Gagliardi L., and Orlandi G. J. Am. Chem. Soc. 126 (2004) 3234