Computational Modelling — Bromine Vapor Induced Continuous p- to n-Type Conversion of a Semiconductive Metal-Organic Framework Cu[Cu(pdt)2]

Measurement evidence

Computational Modelling

Bromine Vapor Induced Continuous p- to n-Type Conversion of a Semiconductive Metal-Organic Framework Cu[Cu(pdt)2] · Gupta S., Tanaka H., Sato T. et al. · Inorganic Chemistry · 2022 · 4414-4420

1 measurement group · 5 results

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

DFT calculations, B3LYP/6-31G+(d,p), Gaussian 16

Density functional theory

[Cu(pdt)2] model species · Model

Isolated [CuII(pdt)2]2- and [CuIII(pdt)2]- molecular models used to interpret Raman and Cu-S bond contraction.

Geometry: molecular model
Context: model systems for pristine and oxidised Cu(pdt)2 units
Measurement source: 2-3 · Experimental Section; Results · Figure 2c; Figure 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated Cu-S bond distance in [CuII(pdt)2]2-	2.35 A	—	—	Text Exact Reported	3 · Results and Discussion · Figure 2c
Calculated Cu-S bond distance in [CuIII(pdt)2]-	2.24 A	—	—	Text Exact Reported	3 · Results and Discussion · Figure 2c
Calculated Raman frequency [CuII(pdt)2]2-	134.3 cm-1	—	—	Text Exact Reported	3 · Results and Discussion · Figure 3
Calculated Raman frequency [CuIII(pdt)2]-	148.3 cm-1	—	—	Text Exact Reported	3 · Results and Discussion · Figure 3
SOMO composition of [CuII(pdt)2]2-	mostly antibonding Cu dx2-y2 orbital and S p_sigma orbitals	—	—	Text Qualitative	3 · Results and Discussion · Figure 2c