Computational Modelling — Stabilization of cyclic water tetramers and dimers in the crystal host of 2D coordination networks: electrical conductivity and dielectric studies

4 measurement groups · 10 results

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

AIM topological analysis and NCI/RDG analysis using Multiwfn; MOLEKEL visualisation

DFT/AIM/NCI water-cluster model systems for compounds 1 and 2 · Model

cage-bound h40uudd tetramer and isolated h40uudd tetramer

Atmosphere: in silico
Geometry: model
Context: model of pristine hydrated framework
Measurement source: 3 · Computational methodology

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
strongest AIM hydrogen bond energy in cage-bound tetramerMarked as a best value within this paper	O6-H6A...O5*: 10.04 kcal mol^-1	—	—	Table Exact Reported	5 · AIM critical point analysis · Table 1

AIM topological analysis and NCI/RDG analysis using Multiwfn; MOLEKEL visualisation

DFT/AIM/NCI water-cluster model systems for compounds 1 and 2 · Model

cage-bound water ring dimer and isolated water dimer

Atmosphere: in silico
Geometry: model
Context: model of pristine hydrated framework
Measurement source: 3 · Computational methodology

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
strongest AIM hydrogen bond energy in cage-bound ring dimerMarked as a best value within this paper	O5-H5B...O3c: 18.60 kcal mol^-1	—	—	Table Exact Reported	8 · AIM critical point analysis · Table 2

DFT/B3LYP/6-311++G(d,p) using Gaussian 03; BSSE binding-energy calculations

Density functional theory

DFT/AIM/NCI water-cluster model systems for compounds 1 and 2 · Model

compound 1 cavity-bound tetramer and isolated/free h40uudd tetramer models; water clusters optimised with framework fixed to crystallographic coordinates

Atmosphere: in silico
Geometry: model
Context: model of pristine hydrated framework
Measurement source: 3 · Computational methodology

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
BSSE-corrected tetramer-cavity binding energyMarked as a best value within this paper	-11.2002799 kcal/mol	—	—	SI Table Exact Reported	9 · Binding Energy Calculations
cage-bound tetramer binding energy	-13.6113626 kcal/mol	—	—	SI Table Exact Reported	9 · Binding Energy Calculations
BSSE-corrected water-water binding in optimized free tetramer	-27.4879294 kcal/mol	—	—	SI Table Exact Reported	10 · Binding Energy Calculations
BSSE-corrected water-water binding in crystal tetramer	-26.9794057 kcal/mol	—	—	SI Table Exact Reported	10 · Binding Energy Calculations

DFT/B3LYP/6-311++G(d,p) using Gaussian 03; BSSE binding-energy calculations

Density functional theory

DFT/AIM/NCI water-cluster model systems for compounds 1 and 2 · Model

compound 2 cavity-bound water ring dimer and isolated/free ring dimer models

Atmosphere: in silico
Geometry: model
Context: model of pristine hydrated framework
Measurement source: 3 · Computational methodology

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
BSSE-corrected dimer-cavity binding energyMarked as a best value within this paper	-0.53751115441 kcal/mol	—	—	SI Table Exact Reported	10 · Binding Energy Calculations
cage-bound ring dimer binding energy	-2.481861241 kcal/mol	—	—	SI Table Exact Reported	10 · Binding Energy Calculations
BSSE-corrected water-water binding in crystal dimer	-4.1211588 kcal/mol	—	—	SI Table Exact Reported	10 · Binding Energy Calculations
BSSE-corrected water-water binding in optimized free dimer	-4.162300576 kcal/mol	—	—	SI Table Exact Reported	11 · Binding Energy Calculations