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Caseli, L.; Róz, A.L. Da; Barros, A. de; Moraes, M.L. de; Oliveira, Rafael Furlan de; Ferreira, Matheus Willy Machado; Leite, F. de Lima; Marchiori, R.; Miyazaki, C.M.; Oliveira, Osvaldo N.; Passador, F.R.; Paterno, L.G.; Pessan, L.A.; Riul, A.; Ruvolo-Filho, A.; Simões, F.R.; Siqueira, J.R.; Santos, J.S.; Soler, M.A.G.; Sikora, Mariana S.; Takeda, H.H.; Trivinho-Strixino, F.

doi:10.1016/b978-0-323-49782-4.00013-9

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“…The number of electrons primed for bond formation is defined as the DOS at the Fermi level. 54 As demonstrated in Fig. S3 (ESI), the density of states for the flawless heterostructure showcases substantial contributions by the Mo and Te 4d and 5p orbitals found in the CBM, whereas VBM was mostly dominated by p orbitals of In and N, respectively.…”

Section: Resultsmentioning

confidence: 87%

MoTe₂/InN van der Waals heterostructures for gas sensors: a DFT study

Mehrez,

Chen,

Zeng

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 87%

MoTe₂/InN van der Waals heterostructures for gas sensors: a DFT study

Mehrez,

Chen,

Zeng

et al. 2023

Phys. Chem. Chem. Phys.

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“…Anion recognition is based on the association between a molecular receptor (a host) and an anion (a guest) through non‐covalent interactions. Among these, hydrogen bonding has dominated this field of investigation so far [4,5] . More recently, the anion‐π interaction also emerged as a promising stakeholder for supramolecular chemistry [6–8] .…”

Section: Introductionmentioning

confidence: 99%

Tetrafluoroterephthalonitrile as an anion‐π donor: theoretical evaluation and application to anion recognition

Zayene,

Plais,

Rolhion

et al. 2024

ChemistrySelect

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The ability of perfluorinated terephthalonitrile to act as an anion‐π donor fragment in anion receptors is evaluated. New receptors combining an urea and a perfluorinated terephthalonitrile motif into a single architecture have been designed and synthesized. Their molecular recognition properties towards Cl−, Br− and I−, have been studied in solution by means of 1H and 19F NMR as well as photophysical experiments. A complementary electrospray ionization‐tandem mass spectrometry study confirmed the ranking of recognition properties between the receptors. A further theoretical evaluation of binding properties confirmed the association constant trend and suggests a main contribution of the urea motif weakly complemented by a η2‐type anion‐π interaction.

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Cited by 2 publications

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MoTe₂/InN van der Waals heterostructures for gas sensors: a DFT study

MoTe₂/InN van der Waals heterostructures for gas sensors: a DFT study

Tetrafluoroterephthalonitrile as an anion‐π donor: theoretical evaluation and application to anion recognition

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List of Contributors

Cited by 2 publications

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MoTe2/InN van der Waals heterostructures for gas sensors: a DFT study

MoTe2/InN van der Waals heterostructures for gas sensors: a DFT study

Tetrafluoroterephthalonitrile as an anion‐π donor: theoretical evaluation and application to anion recognition

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MoTe₂/InN van der Waals heterostructures for gas sensors: a DFT study

MoTe₂/InN van der Waals heterostructures for gas sensors: a DFT study