A New Pt(II) Complex with Anionic s -Triazine Based NNO -Donor Ligand: Synthesis, X-ray Structure, Hirshfeld Analysis and DFT Studies

• Published in: Molecules (Basel, Switzerland) Vol. 27; no. 5; p. 1628
• Main Authors: Altowyan, Mezna Saleh, Soliman, Saied M, Lasri, Jamal, Eltayeb, Naser E, Haukka, Matti, Barakat, Assem, El-Faham, Ayman
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 01.03.2022; MDPI
• Subjects: Electron transfer; Electronic spectra; Hirshfeld; Hydrazones; Hydrogen bonds; Ligands; NBO; Nitrogen; Phenolic compounds; Phenols; Pt(II) complex; s-triazine; Single crystals; Surface analysis (chemical); TD-DFT; Triazine; X-ray; X-ray diffraction; Hirshfeld; NBO; X-ray; s-triazine; Pt(II) complex; TD-DFT
• ISSN: 1420-3049; 1420-3049
• DOI: 10.3390/molecules27051628

The reaction of PtCl with -triazine-type ligand ( ) (1:1) in acetone under heating afforded a new complex. Single-crystal X-ray diffraction analysis showed that the ligand ( ) is an tridentate chelate via two N-atoms from the -triazine and hydrazone moieties and one oxygen from the deprotonated phenolic OH. The coordination environment of the Pt(II) is completed by one Cl ion to the Pt-N . Hirshfeld surface analysis showed that the most dominant interactions are the H···H, H···C and O···H intermolecular contacts. These interactions contributed by 60.9, 11.2 and 8.3% from the whole fingerprint area, respectively. Other minor contributions from the Cl···H, C···N, N···H and C···C contacts were also detected. Among these interactions, the most significant contacts are the O···H, H···C and H···H interactions. The amounts of the electron transfer from the ligand groups to Pt(II) metal center were predicted using NBO calculations. Additionally, the electronic spectra were assigned based on the TD-DFT calculations.