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Bending molecular rods

4 May 2022
Bending molecular rods

The team led by Jiří Kaleta, with Igor Rončević as the first author, found out that molecular bending is an important factor that has a profound effect on the self-assembly of originally rod-shaped organic molecules on a (111) gold surface. Their paper was featured on the front cover of the latest issue of The Journal of Physical Chemistry C.

Researchers prepared three specifically designed rigid molecular rods carrying archetypal anchoring groups (pyridyl units and thiols) on one terminus and used them to prepare corresponding self-assembled monolayers (SAM).

A combination of various analytical techniques revealed that once adsorbed on a metallic surface, the originally straight molecular rods are immediately bent acquiring a characteristic "J" shape. Extensive density functional theory calculations, including in silico reconstruction of such SAMs on (111) gold, clearly confirmed experimental observations.

Original paper:

  • Rončević, I.; Kaletová, E.; Varga, K.; Císařová, I.; Bastl, Z.; Jiang, J.-C.; Kaleta, J. Molecular Bending: An Important Factor Affecting the Packing of Self-Assembled Monolayers of Triptycene-Based Molecular Rods on a (111) Gold Surface. The Journal of Physical Chemistry C 2022, 126, 7193-7207.
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