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In the field of molecular electronics, particularly in quantum transportstudies, the orientation of molecules plays a crucial role. This orientation,with respect to the electrodes, can be defined through the cavity ofring-shaped monocyclic hydrocarbon molecules. In this manuscript, we unveil thegeometrical conformation of these molecules when they are trapped between twoatomically sharp electrodes through a combination of dynamic simulations,electronic transport calculations based on density functional theory, and breakjunction experiments under room conditions. Moreover, we present a novelcriterion for determining the molecular orientation of benzene, toluene,(aromatic) and cyclohexane (aliphatic) solvents. Our findings for theidentification of the molecular orientations on gold metal nanocontacts andtheir associated transport properties, can improve the understanding ofmolecular electronics using more complex cyclic hydrocarbons.

Unraveling the Interplay between Quantum Transport and Geometrical Conformations in Monocyclic Hydrocarbons Molecular Junctions