Thiadiazole-containing expanded heteroazaporphyrinoids: a gas-phase electron diffraction and computational structural study
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Updated: Jun 20, 2026

Preparation of Stable Bicyclic Aziridinium Ions and Their Ring-Opening for the Synthesis of Azaheterocycles
Published on: August 22, 2018
Alexander V Zakharov1, Sergei A Shlykov, Elena A Danilova
1Department of Physics, Ivanovo State University of Chemistry and Technology, Engelsa 7, Ivanovo, 153000, Russian Federation. a_zakharov@isuct.ru
Abstract:
The gas-phase molecular structure of a thiadiazole-containing expanded heteroazaporphyrinoid (C42H39N15S3) has been studied by a synchronous gas electron diffraction and mass spectrometric experiment and density functional theory calculations using the B3LYP hybrid method and cc-pVTZ basis sets. The molecule has an equilibrium structure of C3h symmetry with a planar macrocycle and the thiadiazole rings oriented in such a way that the sulfur atoms point outwards from the inner cavity. The unsubstituted macrocycle (C30H15N15S3) has been studied by DFT computations. An algorithm for building a complete set of internal coordinates, used in the computation of vibrational corrections, is also described.
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