Cyanide orientational ordering and copper electric field gradients in CuCN.N2H4.

Physical chemistry chemical physics : PCCP · 2009 · Unclear · Insufficient evidence

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UnclearInsufficient evidencePaper 2787

Study snapshot

PublicationPhysical chemistry chemical physics : PCCP · 2009

Study typeother

Reported directionUnclear

Evidence ratingInsufficient

Abstract

The measurement of residual dipolar coupling in (13)C and (15)N MAS spectra of CuCN.N(2)H(4) allows for the extraction of (63/65)Cu quadrupole coupling constants (C(Q)((63)Cu) = 26 +/- 4 MHz). Ab initio calculations were employed to determine electric field gradient and chemical shielding tensor orientations, which proved essential for the reliable analyses of residual dipolar coupled (13)C and (15)N MAS spectra. The (1)J((63)Cu,(13)C) and (1)J((63)Cu,(15)N) couplings (590 and -120 Hz, respectively) indicate that the cyanide ligands are static and their magnitudes reflect the deviation of the C-Cu-N angle when compared with other copper cyanides. The observed (13)C and (15)N spectra are most compatible with a structural model wherein the cyanides are fully orientationally ordered: [-Cu-C-N-Cu-C-N-].

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AI evidence extraction

Structured fields below were generated from the paper’s abstract and metadata to make the evidence easier to inspect. Automated extraction may be incomplete or incorrect; verify important details against the original paper.

Study typeother

Effect directionunclear

PopulationNot supplied

Sample sizeNot supplied

ExposureNot supplied

Evidence strengthInsufficientConfidence: 74% · Peer reviewed: yes

Main findings

Residual dipolar coupling measurements in 13C and 15N MAS spectra of CuCN·N2H4 were used to extract 63/65Cu quadrupole coupling constants (reported C(Q)(63Cu) = 26 ± 4 MHz). Ab initio calculations provided electric field gradient and chemical shielding tensor orientations needed for analysis, and the NMR couplings supported a model with fully orientationally ordered cyanides.

Outcomes measured

(63/65)Cu quadrupole coupling constants
Electric field gradient tensor orientations
Chemical shielding tensor orientations
(1)J((63)Cu,(13)C) and (1)J((63)Cu,(15)N) couplings
Cyanide orientational ordering / structural model in CuCN·N2H4

View raw extracted JSON

{
  "study_type": "other",
  "exposure": {
    "band": null,
    "source": null,
    "frequency_mhz": null,
    "sar_wkg": null,
    "duration": null
  },
  "population": null,
  "sample_size": null,
  "outcomes": [
    "(63/65)Cu quadrupole coupling constants",
    "Electric field gradient tensor orientations",
    "Chemical shielding tensor orientations",
    "(1)J((63)Cu,(13)C) and (1)J((63)Cu,(15)N) couplings",
    "Cyanide orientational ordering / structural model in CuCN·N2H4"
  ],
  "main_findings": "Residual dipolar coupling measurements in 13C and 15N MAS spectra of CuCN·N2H4 were used to extract 63/65Cu quadrupole coupling constants (reported C(Q)(63Cu) = 26 ± 4 MHz). Ab initio calculations provided electric field gradient and chemical shielding tensor orientations needed for analysis, and the NMR couplings supported a model with fully orientationally ordered cyanides.",
  "effect_direction": "unclear",
  "limitations": [],
  "evidence_strength": "insufficient",
  "confidence": 0.74,
  "peer_reviewed_likely": "yes",
  "keywords": [
    "CuCN·N2H4",
    "MAS NMR",
    "residual dipolar coupling",
    "quadrupole coupling constant",
    "electric field gradient",
    "ab initio calculations",
    "cyanide orientational ordering",
    "chemical shielding tensor"
  ],
  "suggested_hubs": []
}

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Identifiers and source

DOI: 10.1039/b808266a
PubMed: 19290330

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