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arXiv · 2506.04741

Tip-induced nitrene generation

Leonard-Alexander Lieske·Aaron H. Oechsle·Igor Rončević·Ilias Gazizullin·Florian Albrecht·Matthias Krinninger·Leonhard Grill·Friedrich Esch·Leo Gross
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Abstract

We generated trinitreno-s-heptazine, a small molecule featuring three nitrene centers, by tip-induced chemistry from the precursor 2,5,8-triazido-s-heptazine on bilayer NaCl on Au(111). The precursor's azide groups were dissociated to form mono-, di- and trinitreno-s-heptazine, yielding molecules with one to three nitrene centers. The precursor and its products are characterized by atomic force microscopy and scanning tunnelling microscopy. Broken-symmetry DFT and configuration interaction calculations of inter- and intra-nitrene exchange couplings suggest a ferromagnetic coupling of the S = 1 nitrene centers, resulting in a high-spin septet ground state for neutral trinitreno-s-heptazine in the gas phase. On bilayer NaCl on Au(111), the combined results of experiments and theory suggest trinitreno-s-heptazine to be an anion with a sextet ground state.

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Leonard-Alexander Lieske, Aaron H. Oechsle, Igor Rončević, Ilias Gazizullin, Florian Albrecht, Matthias Krinninger, Leonhard Grill, Friedrich Esch, Leo Gross. 2025-06-05. Tip-induced nitrene generation. https://arxiv.org/abs/2506.04741

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