A molecule with half-Möbius topology.

Area of Science:

• Molecular Chemistry
• Surface Science
• Quantum Mechanics

Background:

• Stereoisomers with helical orbitals present unique electronic properties.
• Understanding molecular topology is crucial for advanced materials.

Purpose of the Study:

• Synthesize and characterize novel C13Cl2 stereoisomers.
• Investigate their helical orbital structures and topological properties.
• Demonstrate controlled switching between topological states.

Main Methods:

• Atom manipulation on sodium chloride (NaCl) surfaces for synthesis.
• Atomic force microscopy (AFM) for resolving enantiomeric geometries.
• Scanning tunneling microscopy (STM) for mapping orbital densities.
• Multireference calculations and quantum hardware computations.

Main Results:

• Successful synthesis of C13Cl2 stereoisomers with helical orbitals.
• Resolution of enantiomeric singlet states and mapping of helical orbital densities.
• Identification of a half-Möbius topology with specific π-orbital twisting.
• Demonstration of reversible switching between singlet (half-Möbius) and triplet (planar) states.
• Association of switching with a helical pseudo Jahn-Teller effect.

Conclusions:

• The synthesized C13Cl2 molecules exhibit a unique half-Möbius topology.
• Reversible topological switching is achievable, offering potential for molecular devices.
• Helical pseudo Jahn-Teller effect drives the observed topological transitions.