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1 papers
Naskar K., Sil S., Sahu N. et al. · Crystal Growth and Design · 2019
Reported here: DFT model of compound 1
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| DFT model of compound 12019 · Enhancement of Electrical Conductivity due to Structural Distortion from Linear to Nonlinear Dicarboxylato-Bridged Zn(II) 1D-Coordination Polymers | X-ray-coordinate motif of [Zn(ADC)(PBT)2(H2O)2]nModelled Zn(II) coordination motif from single-crystal X-ray coordinates. · Modelled ADC and PBT ligands. | 1D · Model SystemB3LYP-optimised structure used for molecular orbital and TD-DFT calculations. | p002; article page 2633 · Theoretical Calculations |