Molecular structure of Zn (II) compound containing 8-hydroxyquinoline and 2-picoline ligands [I], theoretical HF and DFT studies [II]
Molecular structure of Zn (II) compound containing 8-hydroxyquinoline and 2-picoline ligands [I], theoretical HF and DFT studies [II]
In this study, Zn (II) compound containing 8-hydroxyquinoline (L1:8-Hq) and 2-picoline (L2: 2P) ligands was prepared and its elemental analysis was recorded. Infrared spectra of the ligands and the compound were obtained. The structure of the prepared compound was determined approximately based on the spectroscopic and analytical results. The infrared vibration frequencies of the prepared compound were calculated theoretically employing the ab-initio Hartree-Fock (HF) and density functional theory (DFT) methods with 6-311G(dp) basis set. Finally, the vibrational frequency values of the compound obtained both experimentally and theoretically were compared in details. It was observed that all the experimental and theoretical results are in good agreement with the literature.
___
- 1. Bambury, R. E.; Wolff, M. E. Burger’s Medicinal Chemistry, Part II, John Wiley, (New York), 1979, p 41.
- 2. Buchmann, G.; Proffit, E.; Arzneimittelforsch, 1960, 10, 181.
- 3. Hamada, Y.; Sano, T.; Fijujita, M.; Fujii, Y.; Nishio, Y.; Shibata, K. Jpn. J. Appl. Phys. 1993, 32, L512.
- 4. Merritt, L. L. Anal. Chem. 1953, 25, 718-721.
- 5. Magee, R. J.; Gordon, L. Talanta 1963, 10 (8), 851-859.
- 6. Magee, R. J.; Gordon, L. Talanta 1963, 10 (9), 961-966.
- 7. Magee, R. J.; Gordon, L. Talanta 1963, 10 (9), 967-970.
- 8. Ohkaku, N.; Nakamoto, K. Inorg. Chem. 1971, 10 (4), 798-805.
- 9. Engelter, C.; Jackson, G. E.; Knight, C. L.; Thornton, D. A. J. Mol. Struct. 1989, 213, 133-144.
- 10. Yurdakul, Ş.; Arıcı, K. J. Mol. Struct. 2004, 691 (1-3), 45-49.
- 11. Das, M. K.; Maiti, P. K.; Roy, S.; Mittakanti, M.; Morse, K. W.; Hall, I. H. Arch. Pharm-Weinheim. 1992, 325 (5), 267-272.
- 12. Saravanan, S. P.; Sankar, A.; Parimala, K. IJSRM, 2017, 7 (3), 74-82.
- 13. Mutton, A. T.; Thornton, D. A. Spectrosc. Lett. 1977, 10 (1), 57-65.
- 14. Steffen, W. L.; Palenik, G. J. Acta Cryst. 1976, B32, 298-302.
- 15. Healy, P. C.; Pakawatchai, C.; White, A. H. J. Chem. Soc. Dalton Trans. 1983, 9, 1917-1927.
- 16. Greenwood, N. N.; Wade, K. J. Chem. Soc. 1960, 1130-1141.
- 17. Shayma, A. S., Farina, Y.; Salleh, A. A. Euro. J. Sci. Res. 2009, 33 (4), 702-709.
- 18. Kindeel, A.S.; I.; Dawood, I. J.; Aziz, M. R. Baghdad Sci. J. 2013, 10, 396-403.
- 19. Irikura, K. K.; Johnson, R. D.; Kacker, R. N. J. Phys. Chem. 2005, A 109 (37), 8430-8437.
- 20. Frisch, A.; Nielsen, A. B.; Holder, A. J. Gauss 09 View User Manual (Pittsburg: Gaussian Inc.) 2009.
- 21. Frisch, M.J et al, GAUSSIAN 09: Revision C.02 (Pittsburg, PA: Gaussian Inc.) 2009.
- 22. Ramakrishnan, L.; Soundararajan, S. Indian. Acad. Sci. 1977, 86A, 59-64.
- 23. Krishnakumar, V.; Ramasamy, R. Spectrochım. Acta 2005, 61 (4), 673-683.
- 24. EI-Asmy, A.A.; EI-Sonbati, A.Z., Ba-Issa, A.A. Transit. Metal Chem. 1990, 15, 222-225.
- 25. Arenas, J.F.; Tocon, I.L.; Otero, J.C.; Marcos, J.I. J. Mol. Struct. 1997, 410-411, 443-446.
- 26. Greenwood, N.N.; Wade, K. J. Chem. Soc. 1960, 1130
1141.
- 27. Sujin, P.J.; Mohan, S.; Spectrochım. Acta 2006. 64 (1), 240-25.
- 28. Bahgat, K.; Ragheb, A. G. Cent. Eur. J. Chem. 2007, 5 (1), 201-220.
- 29. Srivastava, SL.; Rohitashava, M.P. Spectrochım. Acta 1984, 40 (7), 681-685.
- 30. Arıcı, K.; Yurdakul, M.; Yurdakul, S. Spectrochım. Acta 2005, 61 (1-2), 37-43.
- 31. Mabrouk, H.E.; EI-Asmy, A.A.; Mounir, M. Transit. Metal Chem. 1993, 18 (6), 573-575.
- 32. El Toukhy, A. Qatar Univ. Sci. Bull. 1990, 10, 83-97.
- 33. Kovala-Demertzi, D.; Yadav, P. N.; Wiecek, J.; Skoulika, S.; Varadinova, T.; Demertzis, M .A. J. Inorg. Bıochem. 2006, 100 (9), 1558–1567.
- 34. Steffen, W. L.; Palenik, G. J. Inorg. Chem. 1977, 16 (5), 1119-1127.
- 35. Sharma, A.; Gupta, V.P.; Virdi, A. IJPAP, 2004, 42, 251-257.
- 36. Krishnakumar, V.; Prabavathi, N. Spectrochim. Acta 2008, 71 (2), 449-457.
- 37. Altun, A.; Golcuk, K.; Kumru, M. J. Mol. Struct. THEOCHEM. 2003, 637 (1-3), 155-169.
- 38. Singh, S. J.; Pandey, S. M. Indian J. Pure Ap. Phy. 1974, 12, 300-304.
- 39. Zierkiewicz, W.; Michalska, D. J. Phys. Chem. A. 2003, 107, 4547-4554.
- 40. Zierkiewic, W.; Michalska, D.; Zeegers-Huyskens, T. J. Phys. Chem. A. 2000, 104 (50), 11685-11692.
- 41. Gunasekaran, S.; Natarajan, R.K.; Syamala, D.; Rathikha, R. Indian J. Pure Ap. Phy. 2006, 44 (04), 315-319.
- 42. Prabhaharan, M.; Prabakaran, A.R.; Srinivasan, S.; Gunasekaran, S. Spectrochim. Acta 2015, 138, 711-722.
- 43. Arjunan, V.; Mohan, S.; Ravindran, P.; Mythili, C. V. Spectrochim. Acta 2009, 72 (4), 783-788.
- 44. Arjunan, V.; Mohan, S.; Balamourougane, P.S.; Ravindran, P. Spectrochim. Acta 2009, 74, 1215-1229.
- 45. Srivastava, A.; Singh, V. B. Indian Pure Appl. Phys. 2007, 45, 714-720.
- 46. Varsányi G. Vibrational spectra of benzene derivatives, Academic Press New York and, London, 1969, P. 215.