cMOF Evidence Base
Computational Modelling — Synthesis of a Cd(ii) based 1D coordination polymer by: In situ ligand generation and fabrication of a photosensitive electronic device

Measurement evidence

Computational Modelling

Synthesis of a Cd(ii) based 1D coordination polymer by: In situ ligand generation and fabrication of a photosensitive electronic device · Dutta B., Jana R., Sinha C. et al. · Inorganic Chemistry Frontiers · 2018 · 1998-2005

2 measurement groups · 12 results

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

Gaussian 09 DFT/TDDFT; B3LYP functional; LanL2DZ basis set; GaussSum analysis

Density functional theory

DFT optimised coordination unit of compound 1 · Model

Optimised molecular geometry of compound 1 coordination unit; HOMO-LUMO and theoretical spectra considered.

Context
model system for pristine compound 1
Measurement source
1999 · Computational study
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT HOMO-LUMO energy gap3.65 eV——Figure Axis
Rounded Reported		2001 · DFT computation and band gap · Fig. 3
HOMO energy-6.04 eV——SI Table
Exact Reported		5 · Table S6 · Table S6
HOMO-1 energy-6.07 eV——SI Table
Exact Reported		5 · Table S6 · Table S6
key transition assignmentHOMO-1 -> LUMO; ILCT——SI Table
Qualitative		5 · Table S6 · Table S6
LUMO energy-2.39 eV——SI Table
Exact Reported		5 · Table S6 · Table S6

TDDFT transition calculation using Gaussian 09/B3LYP/LanL2DZ with GaussSum assignment

DFT optimised coordination unit of compound 1 · Model

Calculated low-lying electronic transitions for compound 1 model; assignments tabulated in SI Table S7.

Context
model system for pristine compound 1
Measurement source
5-6 · Tables S6-S7 · Table S7
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
TDDFT calculated transitionexcitation energy 3.3605 eV; wavelength 368.94 nm; oscillator frequency 0.4831; (62%) HOMO-1->LUMO; ILCT——SI Table
Exact Reported		6 · Table S7 · Table S7
TDDFT calculated transitionexcitation energy 3.3985 eV; wavelength 364.82 nm; oscillator frequency 0.0704; (79%) HOMO-2->LUMO+3; ILCT——SI Table
Exact Reported		6 · Table S7 · Table S7
TDDFT calculated transitionexcitation energy 3.7297 eV; wavelength 332.42 nm; oscillator frequency 0.0223; (84%) HOMO-3->LUMO+1; ILCT——SI Table
Exact Reported		6 · Table S7 · Table S7
TDDFT calculated transitionexcitation energy 3.8054 eV; wavelength 325.81 nm; oscillator frequency 0.1293; (83%) HOMO-4->LUMO+1; ILCT——SI Table
Exact Reported		6 · Table S7 · Table S7
TDDFT calculated transitionexcitation energy 3.8864 eV; wavelength 319.02 nm; oscillator frequency 0.0676; (27%) HOMO->LUMO+4; ILCT——SI Table
Exact Reported		6 · Table S7 · Table S7
TDDFT calculated transitionexcitation energy 3.8926 eV; wavelength 318.51 nm; oscillator frequency 0.0993; (38%) HOMO-2->LUMO+4; ILCT——SI Table
Exact Reported		6 · Table S7 · Table S7
TDDFT calculated transitionexcitation energy 4.1765 eV; wavelength 296.86 nm; oscillator frequency 0.0727; (40%) HOMO-->LUMO+5; ILCT——SI Table
Exact Reported		6 · Table S7 · Table S7