Theoretical studies as a tool for understanding the aromatic character of porphyrinoid compounds

Heike Fliegl, Rashid Valiev, Fabio Pichierri, Dage Sundholm

研究成果: Chapter

16 被引用数 (Scopus)

抄録

The present review gives an overview over different theoretical approaches to study the aromaticity of porphyrins and porphyrin based compounds with the focus on magnetically induced current densities including recent developments and applications in our groups. Observed trends as well as new visualization options for current densities are presented. It is shown that new insights can be obtained for porphyrin based compounds by complementing experimental work with computed current densities. A thorough current density analysis can lead to novel viewpoints and detailed interpretations of experimental findings as compared to many other approaches. Current density studies might also serve as inspiration for future experimental works. Merely a visual inspection of the current density might not be sufficient and should therefore always be accompanied by an integration analysis of the current flow, which yields accurate current-density pathways. Recent attempts to link calculated current strength susceptibilities of antiaromatic porphyrinoids to optical properties and magnetizabilities are discussed.

本文言語English
ホスト出版物のタイトルChemical Modelling, Volume 14
編集者Jan-Ole Joswig, Michael Springborg
出版社Royal Society of Chemistry
ページ1-42
ページ数42
ISBN(電子版)9781788010047
DOI
出版ステータスPublished - 2018

出版物シリーズ

名前Spectroscopic Properties of Inorganic and Organometallic Compounds
14
ISSN(印刷版)0584-8555
ISSN(電子版)1465-1939

ASJC Scopus subject areas

  • 物理化学および理論化学
  • 有機化学
  • 無機化学

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