Structure and electronic properties of benzimidazole and cycloheptaimidazole gold N-heterocyclic carbenes

Zárate, Ximena; Pop, Lucian Cristian; Treto‐Suárez, Manuel A.; Tapia, Jorge; Schott, Eduardo

doi:10.1016/j.poly.2021.115259

Cited by 4 publications

(2 citation statements)

References 49 publications

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“…Recalling that an ELF value equal to 1.0 means a perfect localization, a value equal to 0.5 is a perfect delocalization, and values between 0 and 0.5 denote delocalization in low-density regions. [70][71][72] As expected, due to the values of the NICS indexes, the ELF showed that the metallic core is aromatic. On the other hand, the EPS maps were also analyzed (see Figure 5ii).…”

Section: Nucleus Independent Chemical Shift Index (Nics)supporting

confidence: 78%

“…As shown in Figure 5i (and Figure S5 in SI), we plotted the ELF function of each three‐membered metallic ring between 0.0 and 1.0. Recalling that an ELF value equal to 1.0 means a perfect localization, a value equal to 0.5 is a perfect delocalization, and values between 0 and 0.5 denote delocalization in low‐density regions [70–72] . As expected, due to the values of the NICS indexes, the ELF showed that the metallic core is aromatic.…”

Section: Resultsmentioning

confidence: 54%

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Structure and Electronic Properties of Metalloboranes with General Formula Cp*₃(μ‐H)M₃B₈H₈ (M=Cr, Mo and W): The Effect of the Size of the Metal

2022

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A family of Metalloborane of general formula Cp* 3 (μ-H)M 3 B 8 H 8 changing the metals M by Cr, Mo, and W, were theoretically studied via Density Functional Theory (DFT) incorporating the relativistic scalar (Scal) and spin-orbit (SO) corrections. All the calculations agree with the experimental reports of the compound Cp* 3 (μ-H)W 3 B 8 H 8 and allowed us to describe the molecular and electronic structures of this family of Metalloborane. The electronic properties were modeled using reactivity indexes, Nucleus Independent Chemical Shift (NICS) indexes, Natural Bond Orbital (NBO), and other methods showing that the metallic core is aromatic. The spectroscopic properties were also studied via Time-Dependent Density Functional Theory (TD-DFT) showing a variation in the UV-Vis spectra as the metallic atoms were changed. The most intense transitions are centered mainly over the metalloboranes cage with a decrease of the wavelengths as the metallic core gets bigger due to the increase of the HOMO-LUMO gap. The Cp*-Metalloborane core and the H-Metalloborane core interactions were studied via the Morokuma-Ziegler decomposition scheme, showing that the electrostatic interaction plays the most important role in the stabilization energy of the Cp*-Metalloborane core. All our results suggest that the compound a (Cp* 3 (μ-H)Cr 3 B 8 H 8 ) and b (Cp* 3 (μ-H)Mo 3 B 8 H 8 ) will display similar properties to compound c (Cp* 3 (μ-H)W 3 B 8 H 8 ) and all of them are expected to have interesting properties.

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Section: Nucleus Independent Chemical Shift Index (Nics)supporting

confidence: 78%

Section: Resultsmentioning

confidence: 54%

Structure and Electronic Properties of Metalloboranes with General Formula Cp*₃(μ‐H)M₃B₈H₈ (M=Cr, Mo and W): The Effect of the Size of the Metal

2022

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Assessing the electronic properties of bimetallic complexes with N-M-N-M cycle (M = Ag, Au and Cu)

Zarate,

Treto-Suárez,

Hidalgo-Rosa

et al. 2024

Computational and Theoretical Chemistry

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Synthesis, characterization and in vitro cytotoxicity of Au(I) carbene complexes

Gulzar

Abid

Ashraf

et al. 2023

Inorganic Chemistry Communications

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Structure and electronic properties of benzimidazole and cycloheptaimidazole gold N-heterocyclic carbenes

Cited by 4 publications

References 49 publications

Structure and Electronic Properties of Metalloboranes with General Formula Cp*₃(μ‐H)M₃B₈H₈ (M=Cr, Mo and W): The Effect of the Size of the Metal

Structure and Electronic Properties of Metalloboranes with General Formula Cp*₃(μ‐H)M₃B₈H₈ (M=Cr, Mo and W): The Effect of the Size of the Metal

Assessing the electronic properties of bimetallic complexes with N-M-N-M cycle (M = Ag, Au and Cu)

Synthesis, characterization and in vitro cytotoxicity of Au(I) carbene complexes

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Structure and electronic properties of benzimidazole and cycloheptaimidazole gold N-heterocyclic carbenes

Cited by 4 publications

References 49 publications

Structure and Electronic Properties of Metalloboranes with General Formula Cp*3(μ‐H)M3B8H8 (M=Cr, Mo and W): The Effect of the Size of the Metal

Structure and Electronic Properties of Metalloboranes with General Formula Cp*3(μ‐H)M3B8H8 (M=Cr, Mo and W): The Effect of the Size of the Metal

Assessing the electronic properties of bimetallic complexes with N-M-N-M cycle (M = Ag, Au and Cu)

Synthesis, characterization and in vitro cytotoxicity of Au(I) carbene complexes

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Product

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Structure and Electronic Properties of Metalloboranes with General Formula Cp*₃(μ‐H)M₃B₈H₈ (M=Cr, Mo and W): The Effect of the Size of the Metal

Structure and Electronic Properties of Metalloboranes with General Formula Cp*₃(μ‐H)M₃B₈H₈ (M=Cr, Mo and W): The Effect of the Size of the Metal