Details

Autor(en) / Beteiligte

• Hong, Iuegyun
• Ahn, Jeonghwan
• Shin, Hyeondeok
• Bae, Hyeonhu
• Lee, Hoonkyung
• Benali, Anouar
• Kwon, Yongkyung

Titel

Competition between Hückel's Rule and Jahn-Teller Distortion in Small Carbon Rings: A Quantum Monte Carlo Study

Ist Teil von

• The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-05, Vol.124 (18), p.3636-3640

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

2020

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Structural properties and energetics of carbon rings are studied with the diffusion Monte Carlo (DMC) method. Our DMC-based geometry optimization reveals that both polyynic C and cumulenic C rings exhibit bond length alternations for ≥ 3, which is understood to be due to Jahn-Teller distortions. The bond length alternation even in a cumulenic (4 + 2) carbon ring was experimentally observed in a recently synthesized C molecule. From a comparison of the DMC cohesive energies of C with those of C , we present a comprehensive picture of the competition between Hückel's rule and Jahn-Teller distortion in small carbon rings; the former is more dominant than the latter for < 5 where C rings are more stable than C , while C rings are as stable as C for < 5 where dimerization effects due to Jahn-Teller distortion are more important.