2026-10-12T10:56:50Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33808287 2026-09-15T17:05:02Z category_1 category_915 category_13 category_14 category_21 category_272 category_873 category_39 category_734 category_61 category_132 portal_63 item_type_3 month_year_09_2026

Computational Insights into C₂ and C₄ Insertion Pathways for Fullerene Growth with Stick, Handle, and Horn Intermediates Yuyang Shen (10287614) Zhiyong Wang (313131) Biophysics Physical Sciences not elsewhere classified Genetics Molecular Biology Biotechnology Environmental Sciences not elsewhere classified Chemical Sciences not elsewhere classified Ecology Biological Sciences not elsewhere classified Developmental Biology Infectious Diseases extremely complex processes fullerene chlorination provides work also investigates energy barrier similar carbon chain migration possible formation pathway 62 </ sub 60 </ sub 4 </ sub 2 </ sub specific reaction steps insertion mechanism involving mechanism involving energy barrier carbon chain situ </ specific pattern fullerene growth triplet states theoretical calculations study focuses pattern exhibits may occur late stages horn intermediates determining step computational insights alternative pattern The formation and growth mechanisms of fullerenes are extremely complex processes. This study focuses on the specific reaction steps of fullerene growth and, based on theoretical calculations, proposes an alternative pattern of C₂ insertion and a specific pattern of C₄ insertion for fullerenes. These detailed mechanisms involve classical “stick” and “handle” intermediates as well as newly introduced “horn” intermediates. In this work, mechanisms for the carbon chain migration of “stick” intermediates and the enantiomerization of “horn” intermediates are described, and a mechanism involving the rearrangement of the “horn” intermediates is employed to elucidate the growth of <i>I</i>_h(1812)-C₆₀ into a C₆₂ isomer. This pattern exhibits an energy barrier similar to that of the conventional C₂ insertion pattern, suggesting that it may occur during the late stages of fullerene growth. Extending this C₂ insertion pattern to fullerene chlorination provides a possible formation pathway for the <i>C</i>_2v(tetr)-C₆₂ derivative that has not been captured <i>in situ</i>. Furthermore, this work also investigates the C₄ insertion mechanism involving both singlet and triplet states and applies it to explain the formation of <i>C</i>_3v(1911)-C₆₄. In this reaction, the isomerization of the C₄ carbon chain is the rate-determining step, while its energy barrier is lower than that of the C₂ insertion. 2026-09-15T00:00:00Z Dataset Dataset 10.1021/acs.inorgchem.6c03142.s002 https://figshare.com/articles/dataset/Computational_Insights_into_C_sub_2_sub_and_C_sub_4_sub_Insertion_Pathways_for_Fullerene_Growth_with_Stick_Handle_and_Horn_Intermediates/33808287 CC BY-NC 4.0