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Crystallographic, spectroscopic, thermal, optical investigations and density functional theory calculations for novel Co(II) and Mn(II) complexes

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Abstract

Two new picolinate complexes, namely diaquabis(6-chloropyridine-2-carboxylato-N,O)cobalt(II) (1) and diaquabis(6-chloropyridine-2-carboxylato-N,O)manganese(II) (2) were synthesized. These complexes were all characterized using FT-IR and UV–Vis spectra, single crystal X-ray diffraction method and thermal analysis. Both complexes have similar molecular structure characterized as distorted octahedral geometry. B3LYP level was also executed to provide a deeper insight to the structural, electronic and nonlinear optical properties of 1 and 2. The detailed vibrational analysis was performed for 1 and 2 on the basis of potential energy distribution (PED) analysis. The natural bond orbital (NBO) energies between the lone pair electrons of donor N/O atoms and anti-lone pair electrons of Co(II) and Mn(II) ions also proved the distorted octahedral geometry for both complexes. The band gap energy values for the allowed direct transition are found 4.29 and 4.26 eV by using Tauc model for complex 1 and 2, respectively. Finally, the optical conductivity (σopt), electrical conductivity (σelec), the third-order nonlinear optical susceptibility χ(3), the molar polarizability αp and dielectric property are determined for the title complexes in the UV–Vis region. The first-order hyperpolarizability (β) parameter for 2 was obtained as higher than that of 1 due to the high spin electronic configuration of Mn(II) central ions

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References

  1. G. Lu, S. Li, Z. Guo, O.K. Farha, B.G. Hauser, X. Qi, Y. Wang, X. Wang, S. Han, X. Liu, Nat. Chem. 4, 310 (2012)

    Article  Google Scholar 

  2. N.N. Adarsh, M.M. Dîrtu, A.D. Naik, A.F. Léonard, N. Campagnol, K. Robeyns, J. Snauwaert, J. Fransaer, B.L. Su, Y. Garcia, Chem. A Eur. J. 21(11), 4300–4307 (2015)

    Article  Google Scholar 

  3. S.-Y. Song, J.-F. Ma, J. Yang, M.-H. Cao, K.-C. Li, lnorg. Chem. 44, 2140 (2005)

    Google Scholar 

  4. S. Altürk, Ö. Tamer, D. Avcı, Y. Atalay, J. Organomet. Chem. 797, 110 (2015)

    Article  Google Scholar 

  5. H. Vural, I. Ucar, M.S. Soylu, Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 122, 758 (2014)

    Article  ADS  Google Scholar 

  6. Ö. Tamer, D. Avcı, Y. Atalay, J. Mol. Struct. 1098, 12 (2015)

    Article  ADS  Google Scholar 

  7. Ö. Tamer, D. Avcı, Y. Atalay, Mater. Chem. Phys. 168, 138 (2015)

    Article  Google Scholar 

  8. G.W. Evans, E.C. Johnson, Proc. Soc. Exp. Biol. Med. 165, 457 (1980)

    Article  Google Scholar 

  9. J. Fernandez-Pol, V.H. Bono, G.S. Johnson, Proc. Natl. Acad. Sci. 74, 2889 (1977)

    Article  ADS  Google Scholar 

  10. J.A. Fernandez-Pol, D.J. Klos, P.D. Hamilton, Anticancer Res. 21, 3773 (2001)

    Google Scholar 

  11. X.-Y. Zhang, H.-F. Wen, Q.-F. Yang, R.-S. Zhou, J.-F. Song, Inorg. Chim. Acta 507, 119600 (2020)

    Article  Google Scholar 

  12. Ö. Tamer, H. Mahmoody, K.F. Feyzioğlu, O. Kılınç, D. Avci, O. Orun, N. Dege, Y. Atalay, Appl. Organomet. Chem. 34, e5416 (2020)

    Article  Google Scholar 

  13. B. Li, J. Wang, H. Song, H. Wu, X. Chen, X. Ma, J. Coord. Chem. 72, 2562 (2019)

    Article  Google Scholar 

  14. Ö. Tamer, J. Mol. Struct. 1144, 370 (2017)

    Article  ADS  Google Scholar 

  15. J.M. Rodrigues, P. Buisson, J.M. Pereira, I.M. Pinheiro, T. Fernández-Marcelo, M.H. Vasconcelos, S. Berteina-Raboin, M.-J.R. Queiroz, Tetrahcdron 75, 1387 (2019)

    Article  Google Scholar 

  16. R.M. Abreu, I.C. Ferreira, R.C. Calhelha, R.T. Lima, M.H. Vasconcelos, F. Adega, R. Chaves, M.-J.R. Queiroz, Eur. J. Med. Chem. 46, 5800 (2011)

    Article  Google Scholar 

  17. D. Avcı, S. Altürk, F. Sönmez, Ö. Tamer, A. Başoğlu, Y. Atalay, B.Z. Kurt, N. Dege, Appl. Organomet. Chem. 34, e5412 (2020)

    Article  Google Scholar 

  18. D. Avcı, S. Altürk, F. Sönmez, Ö. Tamer, A. Başoğlu, Y. Atalay, B.Z. Kurt, N. Dege, J. Biol. Inorg. Chem. 24, 747 (2019)

    Article  Google Scholar 

  19. D. Avcı, S. Altürk, F. Sönmez, Ö. Tamer, A. Başoğlu, Y. Atalay, B. Zengin Kurt, D. Öztürk, N. Dege, Appl. Organomet. Chem. 33(3), e4725 (2019)

    Article  Google Scholar 

  20. D. Avcı, S. Altürk, F. Sönmez, Ö. Tamer, A. Başoğlu, Y. Atalay, B.Z. Kurt, N. Dege, Tetrahedron, 74, 7198 (2018)

  21. 王嘉恺, 李冰, 武焕平, 田晓燕, 麻晓霞, Chinese Journal of Structural Chemistry, 14 (2019)

  22. C. Stoe, X-area (version 1.18) and X-red32 (version 1.04). Darmstadt, Germany: Stoe & Cie (2002)

  23. G.M. Sheldrick, Acta Crystallogr. Sect. A: Foundat. Crystallogr. 64, 112 (2008)

    Article  ADS  Google Scholar 

  24. G.M. Sheldrick, Acta Crystallogr. Sect. A: Foundat. Adv. 71, 3 (2015)

    Article  Google Scholar 

  25. L.J. Farrugia, J. Appl. Crystallogr. 32, 837 (1999)

    Article  Google Scholar 

  26. C.F. Macrae, P.R. Edgington, P. McCabe, E. Pidcock, G.P. Shields, R. Taylor, M. Towler, J. Streek, J. Appl. Crystallogr. 39, 453 (2006)

    Article  Google Scholar 

  27. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, G.A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A.V. Marenich, J. Bloino, B.G. Janesko, R. Gomperts, B. Mennucci, H.P. Hratchian, J.V. Ortiz, A.F. Izmaylov, J.L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V.G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T.A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A.P. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, J.M. Millam, M. Klene, C. Adamo, R. Cammi, J.W. Ochterski, R.L. Martin, K. Morokuma, O. Farkas, J.B. Foresman, D.J. Fox, Gaussian 16, Gaussian, Inc., Wallingford CT (2016)

  28. R. Dennington, T.A. Keith, J.M. Millam, GaussView, Version 6, Semichem Inc., Shawnee Mission, KS (2016)

  29. A.D. Becke, J. Chem. Phys. 98, 1372 (1993)

    Article  ADS  Google Scholar 

  30. C. Lee, W. Yang, R.G. Parr, Physical review B 37, 785 (1988)

    Article  ADS  Google Scholar 

  31. P.J. Hay, W.R. Wadt, J. Chem. Phys. 82, 270 (1985)

    Article  ADS  Google Scholar 

  32. W.R. Wadt, P.J. Hay, J. Chem. Phys. 82, 284 (1985)

    Article  ADS  Google Scholar 

  33. R. Ditchfield, W.J. Hehre, J.A. Pople, J. Chem. Phys. 54, 724 (1971)

    Article  ADS  Google Scholar 

  34. G. Scalmani, M.J. Frisch, B. Mennucci, J. Tomasi, R. Cammi, V. Barone, J. Chem. Phys. 124, 094107 (2006)

    Article  ADS  Google Scholar 

  35. F. Furche, R. Ahlrichs, J. Chem. Phys. 117, 7433 (2002)

    Article  ADS  Google Scholar 

  36. J. Tomasi, B. Mennucci, R. Cammi, Chem. Rev. 105, 2999 (2005)

    Article  Google Scholar 

  37. M. Cossi, N. Rega, G. Scalmani, V. Barone, J. Comput. Chem. 24, 669 (2003)

    Article  Google Scholar 

  38. S. Gorelsky, University of Ottawa (Canada, Ottawa, 2010).

    Google Scholar 

  39. L. Skripnikov, Chemissian: software to analyze spectra, build density maps and molecular orbitals (2016)

  40. M. Turner, J. McKinnon, S. Wolff, D. Grimwood, P. Spackman, D. Jayatilaka, M. Spackman, The University of Western Australia Perth (WA, Australia, 2017).

    Google Scholar 

  41. S. Altürk, D. Avcı, Ö. Tamer, Y. Atalay, O. Şahin, J. Phys. Chem. Solids 98, 71 (2016)

    Article  ADS  Google Scholar 

  42. S. Kansız, N. Dege, J. Mol. Struct. 1173, 42 (2018)

    Article  ADS  Google Scholar 

  43. S. Kansiz, Z.M. Almarhoon, N. Dege, Acta Crystallographica Section E: Crystallogr. Commun. 74, 217 (2018)

    Article  Google Scholar 

  44. S. Kansız, A. Tolan, H. İçbudak, N. Dege, J. Mol. Struct. 1190, 102 (2019)

    Article  ADS  Google Scholar 

  45. Ö. Tamer, D. Avcı, Y. Atalay, B. Çoşut, Y. Zorlu, M. Erkovan, Y. Yerli, J. Mol. Struct. 1106, 98 (2016)

    Article  ADS  Google Scholar 

  46. R. Ilmi, S. Kansız, N. Dege, M.S. Khan, J. Photochem. Photobiol. A 377, 268 (2019)

    Article  Google Scholar 

  47. A.M. Qadir, S. Kansiz, G.M. Rosair, N. Dege, I.S. Safyanova, Acta Crystallogr. Sect. E: Crystallogr. Commun. 75, 1857 (2019)

    Article  Google Scholar 

  48. A.M. Qadir, S. Kansiz, N. Dege, G.M. Rosair, I.O. Fritsky, Acta Crystallogr. Sect. E: Crystallogr. Commun. 75, 1582 (2019)

    Article  Google Scholar 

  49. F. Şen, S. Kansiz, İ Uçar, Acta Crystallogr. Sect. C: Struct. Chem. 73, 517 (2017)

    Article  Google Scholar 

  50. S.M. Kumar, B. Manjunath, F.H. Al-Ostoot, M. Jyothi, M. Al-Ghorbani, S.A. Khanum, A.K. Kudva, N. Lokanath, K. Byrappa, Chemic. Data Collect. s 15, 153 (2018)

    Article  Google Scholar 

  51. M. Yaman, Z.M. Almarhoon, Ş Çakmak, H. Kütük, G. Meral, N. Dege, Acta Crystallogr. Sect. E: Crystallogr. Commun. 74, 41 (2018)

    Article  Google Scholar 

  52. M. Yaman, Ş Cakmak, N. Dege, M. Odabaşoğlu, V.A. Pavlenko, H. Kutuk, Acta Crystallogr. Sect. E: Crystallogr. Commun. 75, 423 (2019)

    Article  Google Scholar 

  53. M.H. Jamróz, Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 114, 220 (2013)

    Article  ADS  Google Scholar 

  54. Ö. Tamer, D. Avcı, Y. Atalay, J. Phys. Chem. Solids 99, 124 (2016)

    Article  ADS  Google Scholar 

  55. Ö. Tamer, D. Avcı, E. Çelikoğlu, Ö. İdil, Y. Atalay, Appl. Organomet. Chem. 32, e4540 (2018)

    Article  Google Scholar 

  56. Ö. Tamer, S.A. Tamer, Ö. İdil, D. Avcı, H. Vural, Y. Atalay, J. Mol. Struct. 1152, 399 (2018)

    Article  ADS  Google Scholar 

  57. D. Avcı, S. Altürk, F. Sönmez, Ö. Tamer, A. Başoğlu, Y. Atalay, B.Z. Kurt, N. Dege, J. Mol. Struct. 1197, 645 (2019)

    Article  ADS  Google Scholar 

  58. M. Cabuk, B. Gündüz, Appl. Surf. Sci. 424, 345 (2017)

    Article  ADS  Google Scholar 

  59. M. Cabuk, B. Gündüz, Colloids Surf. A 532, 263 (2017)

    Article  Google Scholar 

  60. İ Şişman, A. Başoğlu, Mater. Sci. Semicond. Process. 54, 57 (2016)

    Article  Google Scholar 

  61. J. Tauc, A. Menth, J. Non·Cryst. Solids. 8, 569–585 (1972)

    Google Scholar 

  62. F. Urbach, Phys. Rev. 92, 1324 (1953)

    Article  ADS  Google Scholar 

  63. V. Sangeetha, K. Gayathri, P. Krishnan, N. Sivakumar, N. Kanagathara, G. Anbalagan, J. Cryst. Growth 389, 30 (2014)

    Article  ADS  Google Scholar 

  64. S. Wemple, M. DiDomenico Jr., Phys. Rev. Lett. 23, 1156 (1969)

    Article  ADS  Google Scholar 

  65. J. Akinlami, I. Olateju, Semicond. phys. quantum electron. Optoelectron. 15, 281 (2012)

    Article  Google Scholar 

  66. M. El-Nahass, A. Farag, Opt. Laser Technol. 44, 497 (2012)

    Article  ADS  Google Scholar 

  67. M.D. Bharathi, G. Ahila, J. Mohana, G. Chakkaravarthi, G. Anbalagan, Mater. Chem. Phys. 192, 215 (2017)

    Article  Google Scholar 

  68. E. Erdoğan, B. Gündüz, Opt. Laser Technol. 91, 130 (2017)

    Article  ADS  Google Scholar 

  69. N.F. Mott, E.A. Davis, Electronic Processes in Non-Crystalline Materials (Oxford University Press, Oxford, 2012).

    Google Scholar 

  70. L.T. Cheng, W. Tam, S.H. Stevenson, G.R. Meredith, G. Rikken, S.R. Marder, J. Phys. Chem. 95, 10631 (1991)

    Article  Google Scholar 

  71. C. Adant, M. Dupuis, J. Bredas, Int. J. Quantum Chem. 56, 497 (1995)

    Article  Google Scholar 

  72. A.E. Reed, L.A. Curtiss, F. Weinhold, Chem. Rev. 88, 899 (1988)

    Article  Google Scholar 

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Acknowledgements

This study was supported by Ondokuz Mayıs University under project No. PYOFEN.1906.19.001.

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Authors and Affiliations

  1. Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139, Samsun, Turkey

    Necmi Dege & Mavişe Yaman

  2. Department of Physics, Faculty of Arts and Sciences, Sakarya University, 54187, Sakarya, Turkey

    Ömer Tamer, Adil Başoğlu, Davut Avcı & Yusuf Atalay

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  1. Necmi Dege
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Correspondence to Ömer Tamer or Adil Başoğlu.

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Dege, N., Tamer, Ö., Yaman, M. et al. Crystallographic, spectroscopic, thermal, optical investigations and density functional theory calculations for novel Co(II) and Mn(II) complexes. Appl. Phys. A 127, 132 (2021). https://doi.org/10.1007/s00339-020-04267-x

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