The optical response of aromatic cyclocarbons

2025/01/01 by Simone Grillo, Olivia Pulci, Tommaso Giovannini · 1 voice
Chemistry · #Synthesis and Properties of Aromatic Compounds #Fullerene Chemistry and Applications #Organoboron and organosilicon chemistry

paper · pdf · doi:10.1039/d5sc05519a

openalex publication_date 2025/01/01 · openalex created_date 2025/10/29 · openalex updated_date 2026/07/27

Abstract

]carbons in the whole UV-Vis range, using state-of-the-art many-body methods. Our results show a remarkable tunability of their optical response with respect to ring size and structure, identifying key structure-property relationships. These findings provide a fundamental framework for tailoring the optical properties of π-conjugated carbon nanorings and offer design principles for their integration into adaptive molecular devices and quantum photonics architectures.

Citations

• A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
• Density-functional thermochemistry. III. The role of exact exchange
• Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
• Recent developments in the P<scp>y</scp>SCF program package
• Molecular Packing: Another Key Point for the Performance of Organic and Polymeric Optoelectronic Materials
• An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Bonding character, electron delocalization, and aromaticity
• An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Electronic structure, electronic spectrum, and optical nonlinearity
• Intermolecular interaction characteristics of the all-carboatomic ring, cyclo[18]carbon: Focusing on molecular adsorption and stacking
• Solution-phase stabilization of a cyclocarbon by catenane formation

Discussions

• 📣 I am happy to share our latest paper in @chemicalscience.rsc.org @rsc.org We present a theoretical, systematic characterization of the optical response of aromatic cyclocarbons, the newest carbon [bsky, 4 points, 0 comments]

Related

• Theoretical investigation on the optical absorption spectra in cyclo[n]carbons (n=10, 14, 18)
• A Short History of Cyclocarbons
• Intriguing Electronic Structures of C8 and C12 Carbon Rings
• A Pariser-Parr-Pople Model Based Study of Optoelectronic Properties of Phenacenes
• Simulations of the Visible, Infrared and Terahertz Properties of Doped Cyclo[18]carbon Molecules Using Tuned Exchange-Correlation Potential