cMOF Evidence Base
Computational Modelling — Nanopore-induced host-guest charge transfer phenomena in a metal-organic framework

Measurement evidence

Computational Modelling

Nanopore-induced host-guest charge transfer phenomena in a metal-organic framework · Yamamoto S., Pirillo J., Hijikata Y. et al. · Chemical Science · 2018 · 3282-3289

3 measurement groups · 4 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Gaussian 09 DFT/TD-DFT; M06/6-311G** optimisation and M06/6-311+G* TD-DFT

Density functional theory

DFT models from compound 1 · Model

D-A dimers and D-A-A-D tetramer from compound 1 crystal geometry; H atoms and highly disordered atoms optimised.

Geometry
molecular model
Context
computational model of compound 1
Measurement source
SI p.14 · S11. Theoretical simulations · Fig. S14 and S17
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Compound 1 model origin of broad CT bandD-A-A-D tetramers induce the broad charge-transfer band——Caption
Qualitative		SI p.15 · S11. Molecular orbitals · Fig. S14

Gaussian 09 DFT/TD-DFT; M06/6-311G** optimisation and M06/6-311+G* TD-DFT

Density functional theory

DFT models from compound 2 · Model

D-A dimers and D-A-A-D tetramers from compound 2 crystal geometry; H atoms and highly disordered atoms optimised.

Geometry
molecular model
Context
computational model of compound 2
Measurement source
SI p.14 · S11. Theoretical simulations · Fig. S15 and S16
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Compound 2 tetramer models enhance CT accessibilityTetramer formation significantly enhanced charge-transfer accessibility and produced longer-wavelength peaks——Caption
Qualitative		SI p.17 · S11. Molecular orbitals · Fig. S16
Computed origin of experimental 700-800 nm absorptionabsorption around 700-800 nm arises from charge transfer between donor guest molecules and host frameworks——Text
Range		SI p.17 · S11. Molecular orbitals · Fig. S14-S16

Gaussian 09 DFT, M06/6-311G**

Density functional theory

DFT models from compound 2 · Model

Free AQDC, AQDC dimer and Mn-AQDC partial models compared in the same geometry as the crystal structure.

Geometry
molecular orbital model
Context
AQDC acceptor model
Measurement source
SI p.19 · S11. Theoretical simulations · Fig. S18
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Mn coordination effect on AQDC LUMOAQDC LUMO not significantly perturbed by coordination bonds between carboxylate groups and Mn(II)——Caption
Qualitative		SI p.19 · S11. Molecular orbitals · Fig. S18