Synthesis and structure of [Hg2(L)2(NO3)2] (L = (4-nitrophenyl)pyridin-2-ylmethyleneamine); a theoretical study on Hg–Hg bond in this and in linear Hg2X2 (X = F, Cl, Br, I, Ph) complexes

Salehzadeh, Sadegh; Khalaj, Mehdi; Dehghanpour, Saeed; Bayat, Mehdi

doi:10.1007/s13738-013-0268-7

Cited by 9 publications

(3 citation statements)

References 42 publications

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“…It has been shown that BP86 is a suitable level for the calculation of the bonding situation between the M ← L in complexes such as these [33][34][35][36][37][38][39][40][41][42][43][44][45][46][47][48][49][50]. Vibrational frequency analyses, done at the same level of theory, indicated that the optimized structures are at the stationary points corresponding to the local minima without any imaginary frequency.…”

Section: Computational Details (Theoretical Studies)mentioning

confidence: 99%

New complexes of Ni(II) and Cu(II) with tridentate ONO Schiff base ligand: synthesis, crystal structures, electrochemical and theoretical investigation

et al. 2018

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In this research, we prepared a new series of the Cu(II) (1) and Ni(II) (2) metal complexes of a tridentate Schiff base ligand, (E)-2-(5-bromo-2-hydroxybenzylideneamino) phenol (H 2 L). These complexes were characterized by elemental analysis, FT-IR, UV-Vis, and 1 H-NMR spectroscopy. The crystal structures of (1) and (2) were determined by X-ray diffraction studies. The single crystal X-ray diffraction analyses revealed that copper(II) cation is five-coordinated and the coordination polyhedron is a slightly distorted square pyramid. Nickel(II), on the other hand, is four-coordinated, and has a regular, square planar geometry. Further discussed were the electrochemical reduction of these complexes. We also analyzed the nature of the metal-ligand bond in the complexes through NBO and EDA analysis. Besides, vibrational sample magnetometer (VSM) revealed complex (1) was ferromagnetic.

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Section: Computational Details (Theoretical Studies)mentioning

confidence: 99%

New complexes of Ni(II) and Cu(II) with tridentate ONO Schiff base ligand: synthesis, crystal structures, electrochemical and theoretical investigation

et al. 2018

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“…Morokuma and Ziegler and Rauk developed EDA in the 1970s. Using this technique, a quantitative computational pattern is in hand for the explanation of the strength of M ← L σ donation, and M → L back‐bonding in main group and transition metal complexes with different types of ligands …”

Section: Resultsmentioning

confidence: 99%

“…All calculations were performed using the Gaussian 09 set of programs . It has been shown in former studies that BP86 is a suitable level for calculation of the bonding situation of M ← L in such as these complexes . For bonding analyses, the terms of EDA were carried out at BP86/TZ2P(ZORA)//BP86/def2‐SVP with C1 symmetry.…”

Section: Methodsmentioning

confidence: 99%

Spectral, crystallographic, theoretical and antibacterial studies of palladium(II)/platinum(II) complexes with unsymmetric diphosphine ylides

Sabounchei

Badpa

Bayat

et al. 2018

Applied Organom Chemis

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The reaction of α‐keto‐stabilized diphosphine ylides [Ph2P(CH2)nPPh2═C(H)C(O)C6H4‐p‐CN] (n = 1 (Y1); n = 2 (Y2)) with dibromo(1,5‐cyclooctadiene) palladium(II)/platinum(II) complexes, [Pd/PtBr2(cod)], in equimolar ratio gave the new cyclometalated Pd(II) and Pt(II) complexes [Br2Pd(κ2‐Y1)] (1), [Br2Pt(κ2‐Y1)] (2), [Br2Pd(κ2‐Y2)] (3) and [Br2Pt(κ2‐Y2)] (4). These compounds were screened in a search for novel antibacterial agents and characterized successfully using Fourier transfer infrared and NMR (1H, 13C and 31P) spectroscopic methods. Also, the structures of complexes 1 and 2 were characterized using X‐ray crystallography. The results showed that the P,C‐chelated complexes 1 and 2 have structures consisting of five‐membered rings, while 3 and 4 have six‐membered rings, formed by coordination of the ligand through the phosphine group and the ylidic carbon atom to the metal centre. Also, a theoretical study of the structures of complexes 1–4 was conducted at the BP86/def2‐SVP level of theory. The nature of metal–ligand bonds in the complexes was investigated using energy decomposition analyses (EDA) and extended transition state combined with natural orbitals for chemical valence analyses. The results of EDA confirmed that the main portions of ΔEint, about 57–58%, in the complexes are allocated to ΔEelstat.

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New symmetric palladacycle complexes including phosphorus ylide: synthesis, characterization, theoretical and cytotoxicity studies

Hashemi,

Yousefi,

Sabounchei

et al. 2024

Monatsh Chem

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Synthesis and structure of [Hg2(L)2(NO3)2] (L = (4-nitrophenyl)pyridin-2-ylmethyleneamine); a theoretical study on Hg–Hg bond in this and in linear Hg2X2 (X = F, Cl, Br, I, Ph) complexes

Cited by 9 publications

References 42 publications

New complexes of Ni(II) and Cu(II) with tridentate ONO Schiff base ligand: synthesis, crystal structures, electrochemical and theoretical investigation

New complexes of Ni(II) and Cu(II) with tridentate ONO Schiff base ligand: synthesis, crystal structures, electrochemical and theoretical investigation

Spectral, crystallographic, theoretical and antibacterial studies of palladium(II)/platinum(II) complexes with unsymmetric diphosphine ylides

New symmetric palladacycle complexes including phosphorus ylide: synthesis, characterization, theoretical and cytotoxicity studies

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