Thiadiazole-containing expanded heteroazaporphyrinoids: a gas-phase electron diffraction and computational structural study.
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.
Zakharov
Alexander V
AV
Department of Physics, Ivanovo State University of Chemistry and Technology, Engelsa 7, Ivanovo, 153000, Russian Federation. a_zakharov@isuct.ru
Shlykov
Sergei A
SA
Danilova
Elena A
EA
Krasnov
Alexander V
AV
Islyaikin
Mikhail K
MK
Girichev
Georgy V
GV
D003198:Computer Simulation; D004583:Electrons; D005740:Gases / Q000737:chemistry*; D013058:Mass Spectrometry; D008956:Models, Chemical; D008958:Models, Molecular; D011166:Porphyrins / Q000737:chemistry*; D011789:Quantum Theory; D013830:Thiadiazoles / Q000737:chemistry*
D005740:Gases; D011166:Porphyrins; D013830:Thiadiazoles