Sublimation Thermodynamics of 5,10,15,20–Tetraphenyl-21-X, 23-Y-Heteroporphyrins (X=O or S; Y= N or S). The Molecular structure of 5,10,15,20-Tetraphenyl-21-thiaporphyrin

25 April 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Sublimation enthalpies of 10,15,20–tetraphenyl-21-oxa- (I), 5,10,15,20-tetraphenyl-21-thia- (II) and 5,10,15,20-tetraphenyl-21,23-dithia- (III) porphyrines were measured by Knudsen effusion mass spectrometry: ΔHsubl.(T) = 209±2 (561 K), 224±2 (552 K) and 219±2 (577 K) kJ/mol, respectively. A structure of a free molecule of II was studied by quantum chemistry and gas-phase electron diffraction. The molecular structures of the dimeric associates of I-III were tested by quantum chemical calculations.

Keywords

5
10
15
20–tetraphenyl-21-oxaporphyrin
5
10
15
20-tetraphenyl-21-thiaporphyrin
5
10
15
20-tetraphenyl-21
23-dithiaporphyrin
quantum chemical calculations
enthalpy of sublimation
mass spectrometry
molecular structure
gas-phase electron diffraction

Supplementary materials

Title
Description
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Title
Supplementary materials
Description
Cartesian coordinates of the optimized structures for monomeric and dimeric species, Experimental conditions of Knudsen effusion mass spectrometry, mass spectra, Calculated (B3LYP/cc-pVTZ) geometries of 5,10,15,20– Tetraphenyl-porphyrin and its oxa-, thia- and dithia substituted heteroporphyrins, Z-matrix for GED data refinement
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