Germanium, carbon-germanium, and silicon-germanium triangulenes

• Published in: Journal of computational chemistry Vol. 36; no. 29; pp. 2193 - 2199
• Main Authors: Gapurenko, Olga A., Starikov, Andrey G., Minyaev, Ruslan M., Minkin, Vladimir I.
• Format: Journal Article
• Language: English
• Published: United States Blackwell Publishing Ltd 05.11.2015; Wiley Subscription Services, Inc
• Subjects: alternant non-Kekulé structures; Analytical chemistry; Atoms & subatomic particles; Chemical compounds; DFT calculations; Electrocatalysis; germanium-containing triangular molecules; Molecules; triangulenes; triangulenes; alternant non-Kekulé structures; DFT calculations; germanium-containing triangular molecules
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.24199

A series of germanium‐containing triangular molecules have been studied by density functional theory (DFT) calculations. The triangulene topology of the compounds provides for their high‐spin ground states and strong sign alternation of spin density and atomic charge distributions. High values of the exchange coupling constants witness ferromagnetic ordering of electronic structures of all studied triangulenes. The compounds bearing more electronegative atoms in a‐positions of the triangular networks possess higher aromatic character and stronger ferromagnetic ordering. © 2015 Wiley Periodicals, Inc. Triangulenes represent an exceptional class of high‐spin organic molecules. In this work the DFT calculations of germanium‐containing analogs of triangulene family are presented. Structure, spin density distribution, and exchange interactions are discussed.