Computational Modelling — Double advantages of 2D coordination polymer of coumarinyl-pyridyl Schiff base decorated Zn(II): The fabrication of Schottky device and Anti-carcinogenic activity

Measurement evidence

Computational Modelling

Double advantages of 2D coordination polymer of coumarinyl-pyridyl Schiff base decorated Zn(II): The fabrication of Schottky device and Anti-carcinogenic activity · Paul S., Dutta B., Das P. et al. · Applied Organometallic Chemistry · 2023 · e7160

1 measurement group · 13 results

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

Gaussian 09 DFT/TDDFT, B3LYP/LanL2DZ

Density functional theory

DFT model of Zn(II)-CP asymmetric unit · Model

Gas-phase optimisation of Zn-CP using SCXRD coordinates; vibrational frequencies checked local minima; orbital contributions calculated by GaussSum.

Context: model of pristine framework asymmetric unit
Measurement source: 4, 14-15 · DFT computation · Table S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT HOMO-LUMO gap	3.68 eV	—	—	Text Exact Reported	4 · 3.2 Opto-electrical property · Figure 3 and Table S4
DFT HOMO energy	-6.98 eV	—	—	SI Table Exact Reported	14 · Table S4: Selected Orbitals of Zn(II)-CP along with their energy · Table S4
DFT HOMO-1 energy	-7.03 eV	—	—	SI Table Exact Reported	14 · Table S4: Selected Orbitals of Zn(II)-CP along with their energy · Table S4
DFT HOMO-2 energy	-7.33 eV	—	—	SI Table Exact Reported	14 · Table S4: Selected Orbitals of Zn(II)-CP along with their energy · Table S4
DFT HOMO-3 energy	-7.38 eV	—	—	SI Table Exact Reported	14 · Table S4: Selected Orbitals of Zn(II)-CP along with their energy · Table S4
DFT HOMO-4 energy	-7.41 eV	—	—	SI Table Exact Reported	14 · Table S4: Selected Orbitals of Zn(II)-CP along with their energy · Table S4
DFT HOMO-5 energy	-7.43 eV	—	—	SI Table Exact Reported	14 · Table S4: Selected Orbitals of Zn(II)-CP along with their energy · Table S4
DFT LUMO energy	-3.3 eV	—	—	SI Table Rounded Reported	15 · Table S4: Selected Orbitals of Zn(II)-CP along with their energy · Table S4
DFT LUMO+1 energy	-3.29 eV	—	—	SI Table Exact Reported	15 · Table S4: Selected Orbitals of Zn(II)-CP along with their energy · Table S4
DFT LUMO+2 energy	-2.78 eV	—	—	SI Table Exact Reported	15 · Table S4: Selected Orbitals of Zn(II)-CP along with their energy · Table S4
DFT LUMO+3 energy	-2.76 eV	—	—	SI Table Exact Reported	15 · Table S4: Selected Orbitals of Zn(II)-CP along with their energy · Table S4
DFT LUMO+4 energy	-2.38 eV	—	—	SI Table Exact Reported	15 · Table S4: Selected Orbitals of Zn(II)-CP along with their energy · Table S4
DFT LUMO+5 energy	-2.31 eV	—	—	SI Table Exact Reported	15 · Table S4: Selected Orbitals of Zn(II)-CP along with their energy · Table S4