Molecular structure and tautomers of [30]trithia-2,3,5,10,12,13,15,20,22,23,25,30-dodecaazahexaphyrin-Reference-Cited by-同舟云学术

Molecular structure and tautomers of [30]trithia-2,3,5,10,12,13,15,20,22,23,25,30-dodecaazahexaphyrin

Published:2013-03 Issue:03 Volume:17 Page:220-228
ISSN:1088-4246
Container-title:Journal of Porphyrins and Phthalocyanines
language:en
Short-container-title:J. Porphyrins Phthalocyanines

Author:

Zhabanov Yuriy A.¹,Zakharov Alexander V.¹,Shlykov Sergei A.¹,Trukhina Olga N.²,Danilova Elena A.³,Koifman Oscar I.³,Islyaikin Mikhail K.³

Affiliation:

1. Department of Physics, Ivanovo State University of Chemistry and Technology, Ivanovo 153000, Russia

2. Departamento de Química Orgánica, Universidad Autónoma de Madrid, Cantoblanco, 28049 Madrid, Spain

3. Research Institute of Macroheterocycles, Ivanovo State University of Chemistry and Technology, Ivanovo 153000, Russia

Abstract

The gas-phase molecular structure of the unsubstituted [30]trithia-2,3,5,10,12,13,15,20,22,23,25,30-dodecaazahexaphyrin (C30H15N15S3) 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 D 3h symmetry with a planar macrocycle and the thiadiazole rings oriented in such a way that the sulfur atoms point outwards from the inner cavity. Tautomers of this compound have been studied by DFT computations.

Publisher

World Scientific Pub Co Pte Lt

Subject

General Chemistry

Link

https://www.worldscientific.com/doi/pdf/10.1142/S1088424613500144

Reference32 articles.

1. Design and Synthesis of Low-Symmetry Phthalocyanines and Related Systems

2. Structural analogs of tetrapyrrole macrocycles and their biological properties

3. M. K. Islyaikin, Chemical Processes with Participation of Biological and Related Co.pounds, eds. T. N. Lomova and G. E. Zaikov (Leiden, Koninklijke Brill NV, 2008) pp. 219–270.

4. Phthalocyanine analogues. Part 1. Synthesis, spectroscopy, and theoretical study of 8,18-dihydrodibenzo[b,l]-5,7,8,10,15,17,18,20-octa-azaporphyrin and MNDO calculations on its related Hückel heteroannulene

5. Hemiporphyrazines as Targets for the Preparation of Molecular Materials: Synthesis and Physical Properties

Cited by 21 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Synthesis and Characterization of Bulky Substituted Hemihexaphyrazines Bearing 2,6-Diisopropylphenoxy Groups;Molecules;2023-07-29

2. ACHIEVEMENTS IN THE FIELD OF CHEMISTRY OF MACROHETEROCYCLIC COMPOUNDS AT THE DEPARTMENT OF TECHNOLOGY OF FINE ORGANIC SYNTHESIS;ChemChemTech;2023-06-14

3. VAPORIZATION PROCESSES AND ACCURATE MOLECULAR STRUCTURE OF A NUMBER OF ORGANIC AND INORGANIC COMPOUNDS PROMISING FOR USE IN TECHNOLOGIES INVOLVING THE GAS PHASE;ChemChemTech;2023-06-14

4. New expanded porphyrinoids: Synthesis, structure and properties of hemihexaphyrazines and their reduced metal containing derivatives;Journal of Porphyrins and Phthalocyanines;2023-01

5. Structural Particularities of Monodeprotonated Hemihexaphyrazine Complexes with Y, La, and Lu according to Quantum Chemical Calculations;Russian Journal of Inorganic Chemistry;2022-03