Inducing polarity in [VO3]nn− chain compounds using asymmetric hydrogen-bonding networks

Smith, Matthew D.; Blau, Samuel M.; Chang, Kelvin B.; Tran, T. Thao; Zeller, Mat­thias; Halasyamani, P. Shiv; Schrier, Joshua; Norquist, Alexander J.

doi:10.1016/j.jssc.2012.02.024

Cited by 14 publications

(21 citation statements)

References 59 publications

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“…Electron localization functions (ELFs) were calculated from the self-consistent valence electron densities and visualized using Vesta v. 3.1.8 . Partial atomic charge determinations were performed using the iterative-Hirshfeld scheme (Hirshfeld-I) , on the self-consistent valence electron density using the Cut3D program and promolecular all-electron atomic charge densities were using the HF96 atomic Hartree–Fock code following the method described in our previous work. ,,,, …”

Section: Methodsmentioning

confidence: 99%

“…43 Partial atomic charge determinations were performed using the iterative-Hirshfeld scheme (Hirshfeld-I) 44,45 on the self-consistent valence electron density using the Cut3D program and promolecular allelectron atomic charge densities were using the HF96 atomic Hartree−Fock code 46 following the method described in our previous work. 9,29,31,47,48…”

Section: ■ Introductionmentioning

confidence: 99%

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Formation Principles for Vanadium Selenites: The Role of pH on Product Composition

et al. 2014

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A series of organically templated vanadium selenites has been prepared under mild hydrothermal conditions. Single crystals of [C5H14N2][(VO)3(SeO3)2(HSeO3)4], [C5H14N2][VO(SeO3)2], [(R)-C5H14N2][(VO)3(SeO3)2(HSeO3)4], and [(S)-C5H14N2][(VO)3(SeO3)2(HSeO3)4] were grown from VOSO4, SeO2, and 2-methylpiperazine. Controlling the initial pH of the reaction mixture allows for one to select between the compounds found in the VOSO4/SeO2/2-methylpiperazine system, as the solution pH directly affects the relative ratio of the HSeO3(-) and SeO3(2-) concentrations. Moreover, partial resolution of racemic 2-methylpiperazine is observed in [C5H14N2][(VO)3(SeO3)2(HSeO3)4], which is understood through the use of a one-dimensional Ising model. The use of enantiomerically pure 2-methylpiperazine results in fully ordered and fully resolved structures.

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Section: Methodsmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Formation Principles for Vanadium Selenites: The Role of pH on Product Composition

et al. 2014

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“…None of the ATMOs or dipeptides that we have computed H-I charges for in this study (or in our previous work [14][15][16][17] ) have had H-I charges less that −1.08.…”

Section: Iterative-hirshfeld Partial Atomic Chargesmentioning

confidence: 59%

EQeq+C: An Empirical Bond-Order-Corrected Extended Charge Equilibration Method

Martin-Noble

Reilley

Rivas

et al. 2015

J. Chem. Theory Comput.

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The extended charge equilibration (EQeq) scheme computes atomic partial charges using the experimentally measured ionization potentials and electron affinities of atoms. However, EQeq erroneously predicts constant (environment independent) charges for high-oxidation-state transition metals in amine-templated metal oxide (ATMO) compounds, contrary to the variation observed in iterative Hirshfeld (Hirshfeld-I) charges, bond-valence sum calculations, and formal oxidation state calculations. To fix this problem, we present a simple, noniterative empirical pairwise correction based on the Pauling bond-order/distance relationship, which we denote EQeq+C. We parametrized the corrections to reproduce the Hirshfeld-I charges of ATMO compounds and REPEAT charges of metal organic framework (MOF) compounds. The EQeq+C correction fixes the metal charge problem and significantly improves the partial atomic charges compared to EQeq. We demonstrate the transferability of the parametrization by applying it to a set of unrelated dipeptides. After an initial parametrization, the EQeq+C correction requires minimal computational overhead, making it suitable for treating large unit cell solids and performing large-scale computational materials screening.

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“…The weaker interactions between SBUs, the inorganic and organic components or between the organic components, [43] and can be manifested in layer tessellations, [48] symmetry, [12,40,46,52,[54][55][56][57][58] and physical phase transitions. [51] As discussed above, the differences in acidity between phosphorous and selenous acids lead to different speciations, which are reflected in the compositions of the SBUs in identified by generating isosurface plots.…”

Section: Resultsmentioning

confidence: 99%

The role of inorganic acidity on templated vanadate composition and dimensionality

Nourmahnad

Wenny

Zeller

et al. 2016

Journal of Solid State Chemistry

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Inducing polarity in [VO3]nn− chain compounds using asymmetric hydrogen-bonding networks

Cited by 14 publications

References 59 publications

Formation Principles for Vanadium Selenites: The Role of pH on Product Composition

Formation Principles for Vanadium Selenites: The Role of pH on Product Composition

EQeq+C: An Empirical Bond-Order-Corrected Extended Charge Equilibration Method

The role of inorganic acidity on templated vanadate composition and dimensionality

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