Synthesis, spectral and luminescence study, crystal structure determination and DFT calculation of binuclear palladium(II) complexes

Seyfi, Sara; Alizadeh, Robabeh; Ganji, Masoud Darvish; Amani, Vahid

doi:10.1016/j.saa.2017.09.024

Cited by 16 publications

(13 citation statements)

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“…Vibrational spectroscopy plays a major role in the identification of the functional groups of organic compounds and investigation of the molecular reaction kinetics and conformations . PED was evaluated as previously reported . It is worthy to mention that PED could explain the detailed vibrational assignments of the complexes.…”

Section: Spectroscopic Characterization Of (1) and (2)supporting

confidence: 74%

“…In addition, the stretching vibrations appearing in the range of 701–613 cm −1 were related to the C−S ring of tetrazole . The computed stretching vibrations at 337 and 282 cm −1 were assigned to Pd−S and Pd−N vibrations using B3LYP/TZVP, respectively, which were comparable to those of the experimental data (338 and 278 cm −1 , respectively) …”

Section: Spectroscopic Characterization Of (1) and (2)mentioning

confidence: 99%

“…The absorption band of the medium observed at 2642 cm −1 in the IR spectrum of free Hmtzt ligand was assigned to the –SH stretching vibration. This band disappeared in the IR spectra of the title polymorphs, indicating that the Hmtzt ligand had been deprotonated to form Pd−S bond …”

Section: Spectroscopic Characterization Of (1) and (2)mentioning

confidence: 99%

“…Table represents a comparison between the theoretical and experimental values for polymorph ( 1 ). The UV/Vis spectrum of free Hmtzt ligand in DMSO had a maximal absorption peak at 258 nm, which was related to the ligand‐centered π–π* transition TD‐DFT calculations provided an explanation for the electronic transition characteristics of polymorph ( 1 ). The electronic absorption spectra of the mentioned polymorphs showed one broad absorption band at 265 nm, respectively, which were related to the intra‐ligand transfers of π→π* (Table and Figure ).…”

Section: Spectroscopic Characterization Of (1) and (2)mentioning

confidence: 99%

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Polymorphism of Palladium(II) Complexes : Crystal Structure Determination, Luminescence Properties, Hirshfeld Surface Analyses and DFT/TD‐DFT Studies

et al. 2019

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Two luminescent polymorphs based on a new Pd(II) complex [Pd(mtzt)2(en)] (mtzt=1‐methyl‐1H‐1,2,3,4‐tetrazole‐5‐thiol and en=ethylenediamine) have been synthesized and characterized by FTIR, UV/Vis, elemental analysis,1HNMR and single‐crystal X‐ray diﬀraction analysis. The X‐ray structural analysis indicated that in the structures of these polymorphs Pd(II) cation is four‐coordinated in a distorted square planer configuration by two tetrazole rings in the cis‐positions, two nitrogen atoms of chelated ethylenediamine ligand. The dihedral angles between the planes of the tetrazole rings of polymorphs (1) and (2) are 72.01 and 77.70°, respectively. Moreover, in these polymorphs, intermolecular interactions C−H…N, C−H…S, and N−H…N hydrogen bonds, are effective in the stabilization of the crystal structures. The present study reports a detailed analysis of Hirshfeld surfaces, facilitating a comparison of intermolecular interactions in the supramolecular structure. The geometries of polymorphs (1) and (2) are optimized with B3LYP−D3/TZVP method, and analyzed with natural bond orbital (NBO), then their UV/Vis spectra are calculated with time‐dependent density functional theory (TD‐DFT) method. The IR spectroscopy was performed using VEDA4 software and compared with the experimental values. Quantum chemical parameters are: such as EHOMO, ELUMO, energy gap, chemical hardness (η), and dipole moment (μ), and the frontier molecular orbital properties.

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Section: Spectroscopic Characterization Of (1) and (2)supporting

confidence: 74%

Section: Spectroscopic Characterization Of (1) and (2)mentioning

confidence: 99%

Section: Spectroscopic Characterization Of (1) and (2)mentioning

confidence: 99%

Section: Spectroscopic Characterization Of (1) and (2)mentioning

confidence: 99%

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Polymorphism of Palladium(II) Complexes : Crystal Structure Determination, Luminescence Properties, Hirshfeld Surface Analyses and DFT/TD‐DFT Studies

et al. 2019

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“…Thione compounds are adaptable ligands capable of bonding to transition metal chemistry and non‐transition metals, and the coordinate to transition metals in a wide range of oxidation state. [ 1–18 ] Thione ligands have the facility to stabilize both low and high oxidation state of metal ions, and this mostly due to the approval of thiol and thione tautmers (Chart 1). [ 1 ]…”

Section: Introductionmentioning

confidence: 99%

New palladium (II) complexes with 1‐phenyl‐1H‐tetrazole‐5‐thiol and diphosphine Synthesis, characterization, biological, theoretical calculations and molecular docking studies

Al‐Janabi

Al-Samrai

Yousef

2020

Applied Organom Chemis

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This paper reports the syntheses and spectral investigations of the new complexes [Pd(k1‐S‐ptt)2(k2‐dppmS2)] (1), [Pd(k1‐S‐ptt)2(k2‐dppp)] (2a), [Pd(k1‐N‐ptt)2(k2‐dppp)] (2b), [Pd(k1‐S‐ptt)2(k2‐dpppS2)] (3), [Pd(k1‐S‐ptt)2(k2‐dppb)] (4), [Pd(k1‐S‐ptt)2(k2‐dppf)] (5a) and [Pd(k1‐N‐ptt)2(k2‐dppf)] (5b), derived from 1‐phenyl‐5‐thiol‐1H‐tetrazole (Hptt) and diphosphine (dppmS2, dppp, dpppS2, dppb and dppf) as co‐ligand. The Hptt ligand acts as monodentate through the thiolato sulfur atom in complexes 1, 3 and 4. While in complexes 2 and 5, the Hptt ligand also acts as monodentate through the nitrogen of heterocyclic ring, or sulfur of thiol group after deprotonation, as two linkage isomers. Theoretical calculations on the all complexes were performed, isomers based on 2a, 2b and 5a, 5b reveal that each pair of isomers is isoenergetic. For the 2a and 2b complexes the energy difference was 19.92 kcal mol−1, while for the 5a and 5b complexes the difference was 11.78 kcal mol−1. These differences are relatively small and suggest that the linkage isomers may be in equilibrium in solution. The reasons for the adoption of these different coordination modes are not clear but steric factors are likely to be a major contributory factor. Further, in vitro anti‐bacterial activity and molecular docking analysis has been carried out to study the activity of the compound.

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Optical properties, structural, and DFT studies of Pd(II) complexes with 1‐phenyl‐1H‐tetrazol‐5‐thiol, X‐ray crystal structure of [Pd(κ¹‐S‐ptt)₂(κ²‐dppe)] complex

Al‐Janabi

Al‐Samra

Othman

et al. 2020

Applied Organom Chemis

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Seven tetrazole‐thione complexes, [Pd2(κ2‐ptt)4](1), trans‐[Pd(k1‐S‐ptt)2(PPh3)2] (2), trans‐[Pd(k1‐S‐ptt)2(SPPh3)2] (3), trans‐[Pd(k1‐S‐ptt)2(OPPh3)2] (4), [Pd(k1‐N‐ptt)2(k2‐dppe)] (5a), [Pd(k1‐S‐ptt)2(k2‐dppe)] (5b), [Pd(k1‐S‐ptt)2(k2‐dppeS2)] (6), and [Pd(k1‐S‐ptt)2(k2‐dppeO2)] (7), were prepared from 1‐phenyl‐1H‐tetrazole‐5‐thiol (Hptt), with substituted phosphines. These complexes were investigated by CHNS analysis; infrared (IR), nuclear magnetic resonance (NMR) (1H and 31P), and ultraviolet–visible (UV–Vis) spectroscopy; and single‐crystal X‐ray data for 5b. In Complex 1, the ptt− ligand adopted μ2‐ k‐N, k‐S bridging mode to afford a dimeric complex, whereas in Complexes 2–4, 6, and 7, the ptt− was covalently coordinated via sulfur atom of the thiol group as a solo product. In contrast, in Complex 5, the ptt− ligand was bonded in a monodentate fashion through a deprotonated tetrazole ring nitrogen atom in isomer 5a or via a thiolato sulfur atom in isomer 5b. These linkage isomers were clearly shown in the 31P‐{1H} NMR. To explain the adoption of the ligand binding modes in Complexes 5a and 5b, geometry optimization calculations were carried out on two isomers. Very small differences of all molecular parameters were found between 5a and 5b isomers. This confirms the reason for obtaining two isomers. Also, theoretical studies are made for all compounds, and excellent agreement is obtained with experimental data. The direct band gap (Eg) values are equal to 2.88, 2.85, and 2.45 eV for Complexes 1, 2, and 4, respectively, revealing a semiconductor nature. The inhibition activity of Complexes 1–3, 5, and 8 were evaluated versus the growth of four types of bacteria in vitro. The complexes showed a good activity compared with free ligand and a standard antibiotic.

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Synthesis, spectral and luminescence study, crystal structure determination and DFT calculation of binuclear palladium(II) complexes

Cited by 16 publications

References 78 publications

Polymorphism of Palladium(II) Complexes : Crystal Structure Determination, Luminescence Properties, Hirshfeld Surface Analyses and DFT/TD‐DFT Studies

Polymorphism of Palladium(II) Complexes : Crystal Structure Determination, Luminescence Properties, Hirshfeld Surface Analyses and DFT/TD‐DFT Studies

New palladium (II) complexes with 1‐phenyl‐1H‐tetrazole‐5‐thiol and diphosphine Synthesis, characterization, biological, theoretical calculations and molecular docking studies

Optical properties, structural, and DFT studies of Pd(II) complexes with 1‐phenyl‐1H‐tetrazol‐5‐thiol, X‐ray crystal structure of [Pd(κ¹‐S‐ptt)₂(κ²‐dppe)] complex

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Synthesis, spectral and luminescence study, crystal structure determination and DFT calculation of binuclear palladium(II) complexes

Cited by 16 publications

References 78 publications

Polymorphism of Palladium(II) Complexes : Crystal Structure Determination, Luminescence Properties, Hirshfeld Surface Analyses and DFT/TD‐DFT Studies

Polymorphism of Palladium(II) Complexes : Crystal Structure Determination, Luminescence Properties, Hirshfeld Surface Analyses and DFT/TD‐DFT Studies

New palladium (II) complexes with 1‐phenyl‐1H‐tetrazole‐5‐thiol and diphosphine Synthesis, characterization, biological, theoretical calculations and molecular docking studies

Optical properties, structural, and DFT studies of Pd(II) complexes with 1‐phenyl‐1H‐tetrazol‐5‐thiol, X‐ray crystal structure of [Pd(κ1‐S‐ptt)2(κ2‐dppe)] complex

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Optical properties, structural, and DFT studies of Pd(II) complexes with 1‐phenyl‐1H‐tetrazol‐5‐thiol, X‐ray crystal structure of [Pd(κ¹‐S‐ptt)₂(κ²‐dppe)] complex