Analysis of Interaction Features of Cyclo[13]carbon with Small Molecules and Formation Mechanism of Its Dimer

• Published in: Journal of organic chemistry Vol. 89; no. 24; pp. 18244 - 18254
• Main Authors: Lyu, Yongkang, Cui, Yonglin, Xu, He, Zhang, Changzhe, Meng, Qingtian
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 20.12.2024
• Subjects: carbon; electronics; energy; geometry; isomers; molecular dynamics; nanotechnology; organic chemistry; van der Waals forces
• ISSN: 0022-3263; 1520-6904; 1520-6904
• DOI: 10.1021/acs.joc.4c02102

The newly discovered cyclo[13]­carbon, the first artificially synthesized odd-numbered carbon ring, is an intriguing carbon isomer that provides a valuable subject for studying low-symmetry carbon materials. In this work, we employed first-principles calculations to explore the geometric structure and electronic properties of cyclo[13]carbon through various techniques such as vibrational mode analysis, bond order analysis, spin density analysis, electron localization analysis, electrostatic potential and van der Waals potential analysis, visualization of weak interactions, and energy decomposition analysis. We investigated the interaction characteristics of cyclo[13]carbon with small molecules and examined its dimer formation mechanism and dynamics features using ab initio molecular dynamics. Our study reveals the unique physicochemical properties of this novel carbon ring system. The antiaromaticity of the low-symmetry cyclo[13]carbon sets it apart from previously synthesized even-numbered carbon rings, with van der Waals interactions playing a crucial role in its binding with small molecules and in the formation of C13 dimers. This research provides theoretical insights that complement experimental observations and theoretical studies, aiding further investigation into the diverse properties of fresh carbon material isomers and promoting the synthesis and application of novel molecular materials in molecular electronics and nanotechnology.