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.
Department of Physics, Ivanovo State University of Chemistry and Technology, Engelsa 7, Ivanovo, 153000, Russian Federation. a_zakharov@isuct.ru
Alexander V
AV
Zakharov
Sergei A
SA
Shlykov
Elena A
EA
Danilova
Alexander V
AV
Krasnov
Mikhail K
MK
Islyaikin
Georgy V
GV
Girichev
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