The solid state structures of the high and low temperature phases of dimethylcadmium

Hanke, Felix; Hindley, Sarah; Jones, Anthony; Steiner, Alexander

doi:10.1039/c6cc05851e

Cited by 7 publications

(9 citation statements)

References 31 publications

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“…Detailed results are given in table 3s (see footnote 1 ). The theoretical lengthening of the Cd-C distance by 0.04Å in the solid is larger than for the experimental, rather imprecise data, 2.112(4)Å [34] to 2.132(3)Å [19]. Such an overestimation (typically a factor of 2) of the intermolecular [22] are known with precision is ZnS.…”

mentioning

confidence: 92%

“…The choice of LDA was made because out of the simple DFs it best reproduces the Cd-C distance for the free molecule, giving 2.1185Å. The known lattice constants of the high-temperature tetragonal phase and the angle formed by the molecular axis with the ab-plane [19] (see table 1) were adopted. The CH 3 geometry was kept fixed, with the Cd-C distance and the intermolecular separation varied.…”

mentioning

confidence: 99%

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Quadrupole moments of Cd and Zn nuclei: When solid-state, molecular, atomic, and nuclear theory meet

Haas

Sauer

Hemmingsen

et al. 2017

EPL

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The effect of the Gaunt interaction on the electricfield gradient M Pernpointner -Hyperfine local probe study of alkalineearth manganites SrMnO3 and BaMnO3 J N Gonçalves, V S Amaral, J G Correia et al.- Spin-orbit Motivation. -Precise nuclear quadrupole moments (Q) are essential not only for a detailed understanding of nuclei but also for any quantitative analysis of quadrupole interaction measurements in solids, molecules, or atoms. Normally only the product of Q with the electric-field gradient (EFG, major component V zz ) created by the electronic environment, the nuclear quadrupole coupling constant, ν Q = eQV zz /h, is experimentally available. Thus for determination of reliable values of V zz an accurate number for Q is needed. The EFG, however, is one of a few experimentally available direct measures of the charge distribution in matter. It essentially contains the information on the asymmetry in the local p- (or d-) orbitals, a property intimately related to chemical bonding.In order to obtain a reliable value for Q, on the other hand, V zz has to be calculated with a highly accurate theoretical method for at least one system where ν Q is well known. Quantum-mechanical methods have been generally quite successful in the interpretation of atomic and more recently also molecular data [1]. With the advent of density functional (DF) methods a possibility to routinely calculate EFGs in solids became available and for several

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confidence: 92%

mentioning

confidence: 99%

Quadrupole moments of Cd and Zn nuclei: When solid-state, molecular, atomic, and nuclear theory meet

Haas

Sauer

Hemmingsen

et al. 2017

EPL

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“…In the current case the change from Ag I to Cd II is particularly interesting, because it is a change from a metal ion which induces activation of transcription (Ag I ) to a metal ion which does not (Cd II ). Moreover, while both metal ions favour the binding of thiolate donors, the AgS 2 coordination mode is highly unusual for cadmium, and linear coordination geometry is only observed for CdMe 2 and the dihalides in the gas phase . Thus, a fundamental question is if the CueR metal site is sufficiently rigid that Cd II remains transiently in the linear two‐coordinate structure, or if the preference of Cd II for higher coordination numbers dominates and leads to remodelling of the metal site coordination geometry.…”

Section: Introductionmentioning

confidence: 99%

Flexibility of the CueR Metal Site Probed by Instantaneous Change of Element and Oxidation State from Ag^I to Cd^II

Balogh

Gyurcsik

Jensen

et al. 2020

Chemistry A European J

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Selectivity for monovalent metal ions is an important facet of the function of the metalloregulatory protein CueR. 111Ag perturbed angular correlation of γ‐rays (PAC) spectroscopy probes the metal site structure and the relaxation accompanying the instantaneous change from AgI to CdII upon 111Ag radioactive decay. That is, a change from AgI, which activates transcription, to CdII, which does not. In the frozen state (−196 °C) two nuclear quadrupole interactions (NQIs) are observed; one (NQI1) agrees well with two coordinating thiolates and an additional longer contact to the S77 backbone carbonyl, and the other (NQI2) reflects that CdII has attracted additional ligand(s). At 1 °C only NQI2 is observed, demonstrating that relaxation to this structure occurs within ≈10 ns of the decay of 111Ag. Thus, transformation from AgI to CdII rapidly disrupts the functional linear bis(thiolato)AgI metal site structure. This inherent metal site flexibility may be central to CueR function, leading to remodelling into a non‐functional structure upon binding of non‐cognate metal ions. In a broader perspective, 111Ag PAC spectroscopy may be applied to probe the flexibility of protein metal sites.

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“…It is linear and symmetric with respect to the Cd atoms and the Cd–C bonds are polar, with an equilibrium length of 0.213 nm. [ 36 ] It possesses two vibrational modes due to the stretching/compression of these bonds, of which only the asymmetric one is IR active, with the frequency

ω_{AS} = 534 {cm}^{- 1}

. [ 37 ] This frequency falls into the region where the dielectric function of SiO 2 varies strongly because of the optical phonon resonances.…”

Section: Resultsmentioning

confidence: 99%

“…Calculated extinction spectra for Cd(CH 3 ) 2 for graphene NR SL on a Si substrate: a) Model 1—Molecules over the whole interface, b) Model 2—Molecules only over the NRs. Parameters:

N_{normalM}^{(2 D)} = 7 \times 10^{14} {cm}^{- 2}

, [ 36 ]

ω_{AS} = 534 {cm}^{- 1}

γ = 2 {cm}^{- 1}

D = 40 nm

d_{1} = d_{2} = 20 nm

, and

q = e

. The dashed lines are the extinction spectra without OMC molecules.…”

Section: Resultsmentioning

confidence: 99%

Modeling of a Plasmonic Biosensor Based on a Graphene Nanoribbon Superlattice

Souto

Cunha

Vasilevskiy

2022

Physica Status Solidi (b)

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A semi‐analytical theoretical model is presented, which describes the operation of a selective molecular sensor employing a double resonance between a dipole‐active molecular vibration mode, tunable surface plasmons in a periodic structure of graphene nanoribbons (NRs), and the incident light, in the THz‐to‐IR range, used for testing. The model is based on the solution of Maxwell's equations for the NR structure deposited on a dielectric substrate, using the electromagnetic Green's function, and is extended to the case of an additional (buffer) layer present between the NRs and the substrate. Both the graphene NRs and the layer of adsorbed molecules are considered as 2D, since their thicknesses are very small in comparison with the wavelength of the incident light. The model is applied to different molecular systems, the protein studied by Rodrigo et al. [Science 2015, 349, 165], for which an excellent agreement with experimental data is obtained, and an organometallic molecule Cd(CH3)2. Two different assumptions concerning the way of sticking of the analyte molecules to the sensor's surface are considered and the limitations of these sensing principles are discussed.

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The solid state structures of the high and low temperature phases of dimethylcadmium

Cited by 7 publications

References 31 publications

Quadrupole moments of Cd and Zn nuclei: When solid-state, molecular, atomic, and nuclear theory meet

Quadrupole moments of Cd and Zn nuclei: When solid-state, molecular, atomic, and nuclear theory meet

Flexibility of the CueR Metal Site Probed by Instantaneous Change of Element and Oxidation State from Ag^I to Cd^II

Modeling of a Plasmonic Biosensor Based on a Graphene Nanoribbon Superlattice

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The solid state structures of the high and low temperature phases of dimethylcadmium

Cited by 7 publications

References 31 publications

Quadrupole moments of Cd and Zn nuclei: When solid-state, molecular, atomic, and nuclear theory meet

Quadrupole moments of Cd and Zn nuclei: When solid-state, molecular, atomic, and nuclear theory meet

Flexibility of the CueR Metal Site Probed by Instantaneous Change of Element and Oxidation State from AgI to CdII

Modeling of a Plasmonic Biosensor Based on a Graphene Nanoribbon Superlattice

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Flexibility of the CueR Metal Site Probed by Instantaneous Change of Element and Oxidation State from Ag^I to Cd^II