Role of Central Arene Rotators and Ag^<b>+</b>, I^<b>+</b>, and PdCl₂ Centers in Hexagonal Macrocycles as Molecular Rotors.

ABSTRACT: Both trapezoidal and hexagonal macrocycles with central arene rotators have previously been reported to be synthesized and have the potential for use as molecular rotors. Hexagonal macrocycles with four different central arene rotators and three different coordinating centers (Ag⁺, PdCl₂, I⁺) were examined using M06-2X/def2-SVP density functional theory and basis set. Minima were determined along with the rotational potential energy surface of the central arene to investigate the feasibility of the central arene rotating fully around the alkynyl axles and to explore what interactions with the surrounding stator might slow or block the movement of the rotator. Only the smallest central arene, 1, a phenyl group, was found to be able to rotate fully thr

SUBMITTER: Litts NP 

PROVIDER: S-EPMC12690580 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature