Simone Melesi, Pietro Marabotti, Alberto Milani, Bartłomiej Pigulski, Nurbey Gulia, Piotr Pińkowski, Sławomir Szafert, Mirella Del Zoppo, Chiara Castiglioni, Carlo S Casari
We explored the optoelectronic and vibrational properties of a new class of halogen-terminated carbon atomic wires in the form of polyynes using UV-vis, infrared absorption, Raman spectroscopy, X-ray single-crystal diffraction, and DFT calculations. These polyynes terminate on one side with a cyanophenyl group and on the other side, with a halogen atom X (X = Cl, Br, I). We focus on the effect of different halogen terminations and increasing lengths (i.e., 4, 6, and 8 sp-carbon atoms) on the π-electron conjugation and the electronic structure of these systems...
March 20, 2024: Journal of Physical Chemistry. A