Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study
- 20 Downloads
In the present quantum chemical investigation, we predict several novel transition metal complexes which are designed using tridentate ONO donor type Schiff base ligand (2-((E)-((Z)-4-hydroxypent-3-en-2-ylidene) amino) phenol). The stable molecular geometries of newly designed metal complexes are obtained using density functional theory (DFT) methods. Several properties including geometrical parameters, energies of frontier molecular orbitals (FMOs), and interaction energies are calculated for optimized metal complexes. The more negative interaction energies illustrate more susceptibilities of the reaction of metal cations with ligand. The charge transfers from ligand to metals are observed in the d7 and d8 metal complexes while it is seen as backdonation of charge from metal to ligand in the d10 complexes. The quantum chemical characterizations are performed for calculating UV-visible spectra and IR frequencies for all the designed metal complexes. All designed metal complexes show multiple absorption peaks in UV region ranging from 184 to 376 nm, which are related to metal to ligand and ligand to metal charge transfer processes. The IR frequency analysis shows that the −C=N− stretching frequency of ligand in the region of 1650–1580 cm−1 is decreased by between 50 and 100 cm−1, which may assign the coordination of ligand with metal via nitrogen. Moreover, the investigations of nonlinear optical (NLO) polarizabilities among selected complexes show that these complexes may possess good potential for NLO applications. The most interesting results are found about the third-order NLO polarizabilities (γ||) where the γ|| amplitudes are found to be 60.01 × 10−36, 56.48 × 10−36, 90.04 × 10−36, and 64.57 × 10−36 esu for complexes 1, 2, 9, and 10, respectively. Thus, we believe that the present investigation may bring the newly designed metal complexes in the limelight of scientific interest for their practical realization in optical and nonlinear optical applications.
KeywordsDFT study Schiff base Transition metal complexes ONO donor ligand Third-order NLO polarizability
The authors would like to extend their appreciation to the Deanship of Scientific Research at King Khalid University Saudi Arabia.
The authors received funding for this work from the Deanship of Scientific Research at King Khalid University through Research Groups Project under grant number (GRP-46-40).
- 2.Kumar S, Dhar DN, Saxena P (2009) Applications of metal complexes of Schiff bases-a reviewGoogle Scholar
- 8.Torabi S, Mohammadi M, Shirvani M (2018) Antidiabetic, antioxidant, antibacterial, and antifungal activities of vanadyl Schiff base complexes. Trends Pharm Sci 4(2)Google Scholar
- 18.Muhammad S, Nakano M, Al-Sehemi AG, Irfan A, Chaudhry AR, Tonami T, Ito S, Kishi R, Kitagawa Y (2018) Exploring the novel donor-nanotube archetype as an efficient third-order nonlinear optical material: asymmetric open-shell carbon nanotubes. Nanoscale. https://doi.org/10.1039/C8NR03009J PubMedCrossRefGoogle Scholar
- 19.Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Petersson GA, Nakatsuji H, Li X, Caricato M, Marenich AV, Bloino J, Janesko BG, Gomperts R, Mennucci B, Hratchian HP, Ortiz JV, Izmaylov AF, Sonnenberg JL, Williams, Ding F, Lipparini F, Egidi F, Goings J, Peng B, Petrone A, Henderson T, Ranasinghe D, Zakrzewski VG, Gao J, Rega N, Zheng G, Liang W, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Throssell K, Montgomery Jr. JA, Peralta JE, Ogliaro F, Bearpark MJ, Heyd JJ, Brothers EN, Kudin KN, Staroverov VN, Keith TA, Kobayashi R, Normand J, Raghavachari K, Rendell AP, Burant JC, Iyengar SS, Tomasi J, Cossi M, Millam JM, Klene M, Adamo C, Cammi R, Ochterski JW, Martin RL, Morokuma K, Farkas O, Foresman JB, Fox DJ (2016) Gaussian 16 Rev. A.03. Wallingford, CTGoogle Scholar
- 24.Champagne B, Perpete EA, Jacquemin D, van Gisbergen SJ, Baerends E-J, Soubra-Ghaoui C, Robins KA, Kirtman B (2000) Assessment of conventional density functional schemes for computing the dipole moment and (hyper) polarizabilities of push− pull π-conjugated systems. J Phys Chem A 104(20):4755–4763CrossRefGoogle Scholar
- 29.Zawadzka A, Waszkowska K, Karakas A, Płóciennik P, Korcala A, Wisniewski K, Karakaya M, Sahraoui B (2018) Diagnostic and control of linear and nonlinear optical effects in selected self-assembled metallophthalocyanine chlorides nanostructures. Dyes Pigments 157:151–162. https://doi.org/10.1016/j.dyepig.2018.04.048 CrossRefGoogle Scholar
- 31.Muhammad S, Al-Sehemi AG, Irfan A, Algarni H, Qiu Y, Xu H, Su Z, Iqbal J (2018) The substitution effect of heterocyclic rings to tune the optical and nonlinear optical properties of hybrid chalcones: a comparative study. J Mol Graphics Modell 81:25–31. https://doi.org/10.1016/j.jmgm.2018.02.005 CrossRefGoogle Scholar
- 32.Muhammad S, Irfan A, Shkir M, Chaudhry AR, Kalam A, AlFaify S, Al-Sehemi AG, Al-Salami AE, Yahia IS, Xu HL (2015) How does hybrid bridging core modification enhance the nonlinear optical properties in donor-π-acceptor configuration? A case study of dinitrophenol derivatives. J Comput Chem 36(2):118–128PubMedCrossRefGoogle Scholar
- 34.Rottwitt K, Tidemand-Lichtenberg P (2014) Nonlinear optics: principles and applications, vol 3. CRC PressGoogle Scholar