Journal of Molecular Modeling

, 25:284 | Cite as

Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study

  • Shamraiz Hussain Talib
  • Sajjad Hussain
  • Shabbir MuhammadEmail author
  • Sambath Baskaran
  • Javed Iqbal
  • Khurshid Ayub
Original Paper


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.

Graphical abstract

Several novel transition metal complexes are designed using tridentate ONO donor type Schiff base ligand as efficient NLO materials.


DFT 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.

Funding information

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).

Supplementary material

894_2019_4157_MOESM1_ESM.docx (39 kb)
ESM 1 (DOCX 39 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Theoretical and Computational Laboratory, Department of ChemistryTsinghua UniversityBeijingPeople’s Republic of China
  2. 2.Department of ChemistryMohi-ud-Din Islamic UniversityNerian SharifPakistan
  3. 3.Henan Key Laboratory of Boron Chemistry and Advanced Energy Materials, School of Chemistry and Chemical EngineeringHenan Normal UniversityXinxiangChina
  4. 4.Department of Physics, College of ScienceKing Khalid UniversityAbhaSaudi Arabia
  5. 5.Department of ChemistryUniversity of Agriculture FaisalabadFaisalabadPakistan
  6. 6.Department of ChemistryCOMSATS UniversityAbbottabadPakistan

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