Molecular, electronic structure and spectroscopic properties of 6,6′-dimethyl-2,2′-bipyridine and HgI 2 complex: Experimental and DFT investigations

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

doi:10.1016/j.vacuum.2017.02.002

Cited by 4 publications

(2 citation statements)

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“…[Pd(aemptrz)Cl 2 ](aemptrz=1‐(1‐(λ 2 ‐azanyl)ethyl)‐4‐methyl‐5‐(λ 1 ‐sulfanyl)‐4H‐1λ 4 ,2,4‐triazole) (average: 2.243 Å) [Pd(HL)Cl] (L= azo–thioether) (average: 2.239 Å) . The Pd–N distance (2.032 Å) is shorter than its corresponding distance in [PdCl 2 (C 17 H 28 N 2 )] (2,6‐diisopropyl‐ N ‐[( S )‐pyrrolidin‐2‐ylmethyl]aniline) (2.055 Å), and [Pd(BHEP)Cl 2 ] (BHEP=1,4‐bis(2‐hydroxyethyl)piperazine) (average: 2.073 Å) …”

Section: Description Of the Molecular Structures Of Polymorphs (1) Anmentioning

confidence: 99%

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: Description Of the Molecular Structures Of Polymorphs (1) Anmentioning

confidence: 99%

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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“…Density Functional Theory (DFT) approach are able to optimise molecule structures and calculate the corrosion inhibitor efficiency quantum parameters such as HOMO, LUMO, electron affinity and ionization potential [13][14][15]. The combination of the Becke three-parameter hybrid (B3) exchange functional with the Lee-Yang-Parr (LYP) correction functional (B3LYP) and 6-311G(d,p) basis-set was utilised for all geometry optimisation, HOMO, LUMO, and electronic properties [16][17][18]. This technique was successfully applied to describe the phenol structural of corrosion inhibitors and efficiency on aluminium surfaces [18].…”

Section: A Review Stagementioning

confidence: 99%

Corrosion Inhibitor Performance of Phenol Derivative using Density Functional Theory

Bakar¹,

Mohd-Kamal²,

Yaacob³

2019

IJRTE

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Metal-air batteries are demanded in nowadays as a potential replacement of lithium based batteries in storage applications. Because of corrosion occur in metal electrode, this corrosion limited the performance lifetime of the metal-air batteries. The aims of this paper to evaluate the performance inhibition efficiency of phenol derivatives using quantum approach. An inhibitors efficiency of eight phenol derivatives was calculated using Density Functional Theory (DFT) with B3LYP functional and 6-311(d,p) basis set. The parameter of electronic structure was calculated to determine the inhibition efficiency. All of the phenol derivatives led to an increase in inhibition efficiency except 5-Methyl-2-nitrophenol and 4-(Methoxycarbonyl)phenol. DFT show that Phenol, 2,6-dimethoxy-4-2-(2-propenyl) is higher inhibitor efficiency at 94%. As a conclusion, phenol derivatives extracted from the pyrolysis can be used as inhibitor to reducing the corrosion on metal.

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Synthesis, characterization and spectroscopic studies of binuclear lanthanide complexes containing the anti-inflammatory drug Ibuprofen and CH3-disubstituted bipyridine ligands: Influence of methyl group position in the photoluminescence

Oliveira

Lima

Colaço

et al. 2018

Journal of Luminescence

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Molecular, electronic structure and spectroscopic properties of 6,6′-dimethyl-2,2′-bipyridine and HgI 2 complex: Experimental and DFT investigations

Cited by 4 publications

References 50 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

Corrosion Inhibitor Performance of Phenol Derivative using Density Functional Theory

Synthesis, characterization and spectroscopic studies of binuclear lanthanide complexes containing the anti-inflammatory drug Ibuprofen and CH3-disubstituted bipyridine ligands: Influence of methyl group position in the photoluminescence

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