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Vol. 38 No. 9 (2026): Vol 38 Issue 9 Year 2026

Copyright (c) 2026 Sheeba Daniel, Arul Mary S

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Experimental and DFT/TD-DFT Studies of [Ru(bbp)2]2+ Complex: FMO Analysis and Global Reactivity Descriptors

https://doi.org/10.14233/ajchem.2026.36311
S. Arul Mary
Department of Chemistry, Holy Cross College (Autonomous) (Affiliated to Manonmaniam Sundaranar University, Abishekapatti), Nagercoil-629004, India; Department of Basic Engineering, Government Polytechnic College, Nagercoil-629004, India
https://orcid.org/0009-0009-4822-690X
Sheeba Daniel
Department of Chemistry, Holy Cross College (Autonomous) (Affiliated to Manonmaniam Sundaranar University, Abishekapatti), Nagercoil-629004, India
https://orcid.org/0000-0001-7448-4990

Corresponding Author(s) : Sheeba Daniel

sheebadaniel@holycrossngl.edu.in

Asian Journal of Chemistry, Vol. 38 No. 9 (2026): Vol 38 Issue 9 Year 2026

Abstract

The homoleptic ruthenium(II) complex [Ru(bbp)2]2+ (bbp = 2,6-bis(benzimidazol-2-yl)pyridine) has been synthesized and characterized by elemental analysis, UV-Visible, FTIR, 1H NMR, 13C NMR and MALDI-TOF-MS techniques. The spectroscopic data support coordination of the tridentate bbp ligand to the ruthenium center and formation of the proposed complex. Its electronic absorption profile features a characteristic metal-to-ligand charge-transfer (MLCT) transition arising from excitation of metal-centered orbitals to ligand-centered π*-orbitals. DFT calculations at the B3LYP/LANL2DZ level were used to examine the optimized molecular structure, frontier molecular orbitals and electronic properties, while TD-DFT calculations with an acetonitrile solvation model were employed to interpret the observed absorption features. The frontier orbital distribution places the occupied states mainly on the ruthenium center and the low-lying unoccupied states on the coordinated ligands, supporting the MLCT character of the complex. Conceptual DFT descriptors provide insight into its electronic stability, charge-transfer propensity and chemical reactivity. The combined experimental and computational study establishes a coherent relationship between the molecular structure, electronic configuration and optical response of the [Ru(bbp)2]2+ complex.

Keywords

Ruthenium(II) complex 2,6-bis(Benzimidazol-2-yl)pyridine DFT Frontier molecular orbital Global reactivity descriptors
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Arul Mary, S.; Daniel, S. Experimental and DFT TD-DFT Studies of [Ru(bbp)2]2+ Complex: FMO Analysis and Global Reactivity Descriptors. ajc 2026, 38, 2281-2288.
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References
  1. J.W. Toney, R.G. St. Michel, A.G. Garrison, I. Kevlishvili and H.J. Kulik, Proc. Natl. Acad. Sci. USA, 122, 1 (2025); https://doi.org/10.1073/pnas.2415658122
  2. A. Markovic, L. Gerhards, P. Sander, C. Dosche, T. Klüner, R. Beckhaus and G. Wittstock, Chemphyschem, 21, 2506 (2020); https://doi.org/10.1002/cphc.202000547
  3. C.M. Dickie, A.L. Laughlin, J.D. Wofford, N.S. Bhuvanesh and M. Nippe, Chem. Sci., 8, 8039 (2017); https://doi.org/10.1039/C7SC03380J
  4. Y. Yang, G. Liao and C. Fu, Polymers, 10, 650 (2018); https://doi.org/10.3390/polym10060650
  5. G. Lemercier, A. Bonne, M. Four and L.M. Lawson-Daku, C.R. Chim., 11, 709 (2008); https://doi.org/10.1016/j.crci.2007.11.012
  6. I. Kacsir, A. Sipos, A. Bényei, E. Janka, P. Buglyó, L. Somsák, P. Bai and É. Bokor, Int. J. Mol. Sci., 23, 813 (2022); https://doi.org/10.3390/ijms23020813
  7. Z. Šindelar and P. Kopel, Inorganics, 11, 113 (2023); https://doi.org/10.3390/inorganics11030113
  8. J. Wang, L. Shuai, X. Xiao, Y. Zeng, Z. Li and T. Matsumura-Inoue, J. Inorg. Biochem., 99, 883 (2005); https://doi.org/10.1016/j.jinorgbio.2004.12.018
  9. M. Fuster, I. Moulefera, M.G. Montalbán, J. Pérez, G. Víllora and G. García, Molecules, 27, 7264 (2022); https://doi.org/10.3390/molecules27217264
  10. S.J. Steinke, S. Gupta, E.J. Piechota, C.E. Moore, J.J. Kodanko and C. Turro, Chem. Sci., 13, 1933 (2022); https://doi.org/10.1039/D1SC05647F
  11. M. Shiotsuka, Y. Tsuji, K. Keyaki and K. Nozaki, Inorg. Chem., 49, 4186 (2010); https://doi.org/10.1021/ic902417m
  12. S.Y. Wei, J.L. Wang, C.S. Zhang, X.T. Xu, X.X. Zhang, J.X. Wang and Y.H. Xing, ChemPlusChem, 80, 549 (2015); https://doi.org/10.1002/cplu.201402255
  13. G.S. Fasiuddin, A.A. Basha, A. Kubaib, S. Khasim, G. Bouzid, A. Almasoudi and M.R. Ajmal, Sci. Rep., 15, 44010 (2025); https://doi.org/10.1038/s41598-025-27674-7
  14. T. Ezhilarasu and S. Balasubramanian, ChemistrySelect, 3, 12039 (2018); https://doi.org/10.1002/slct.201801624
  15. S.H. Jawad and K.J. Al-adilee, Results Chem., 4, 100573 (2022); https://doi.org/10.1016/j.rechem.2022.100573
  16. A.E. Ceniceros-Gómez, A. Ramos-Organillo, J. Hernández-Díaz, J. Nieto-Martínez, R. Contreras and S.E. Castillo-Blum, Heteroatom Chem., 11, 392 (2000); https://doi.org/10.1002/1098-1071(2000)11:6<392::AID-HC6>3.0.CO; 2-G
  17. D. Maity, C. Bhaumik, D. Mondal and S. Baitalik, Inorg. Chem., 52, 13941 (2013); https://doi.org/10.1021/ic401582m
  18. V. Antoci, D. Cucu, G. Zbancioc, C. Moldoveanu, V. Mangalagiu, D. Amariucai-Mantu, A. Aricu and I.I. Mangalagiu, Future Med. Chem., 12, 207 (2020); https://doi.org/10.4155/fmc-2019-0063
  19. X. Xiaoming, M. Haga, T. Matsumura-Inoue, Y. Ru, A.W. Addison and K. Kano, J. Chem. Soc., Dalton Trans., 3, 2477 (1993); https://doi.org/10.1039/dt9930002477
  20. J. Brindha, S.M. Rani, V.S. Chithra and T.F.A.F. Reji, Indian J. Chem., 58B, 1063 (2019).
  21. S. David, R.S. Perkins, F.R. Fronczek, S. Kasiri, S.S. Mandal and R.S. Srivastava, J. Inorg. Biochem., 111, 33 (2012); https://doi.org/10.1016/j.jinorgbio.2012.02.022
  22. C. Bhaumik, D. Saha, S. Das and S. Baitalik, Inorg. Chem., 50, 12586 (2011); https://doi.org/10.1021/ic201610w
  23. D. Saha, S. Das, S. Karmakar, S. Dutta and S. Baitalik, RSC Adv., 3, 17314 (2013); https://doi.org/10.1039/c3ra41114a
  24. E.C. Constable, M. Devereux, E.L. Dunphy, C.E. Housecroft, J.A. Rudd and J.A. Zampese, Dalton Trans., 40, 5505 (2011); https://doi.org/10.1039/c0dt01714k
  25. B.B. Cui, J.Y. Shao and Y.W. Zhong, Organometallics, 33, 4220 (2014); https://doi.org/10.1021/om500486v
  26. D. Mondal, P. Pal and S. Baitalik, Sens. Actuators B Chem., 242, 746 (2017); https://doi.org/10.1016/j.snb.2016.11.058
  27. A.O. Zacharias, A. Varghese, K.B. Akshaya, M.S. Savitha and L. George, J. Mol. Struct., 1158, 1 (2018); https://doi.org/10.1016/j.molstruc.2018.01.002
  28. M. Muthukkumar, C. Kamal, G. Venkatesh, C. Kaya, S. Kaya, I.V.M.V. Enoch, P. Vennila and R. Rajavel, J. Mol. Struct., 1147, 502 (2017); https://doi.org/10.1016/j.molstruc.2017.06.132
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