Defining a Chemical Space of π-Conjugated Hydrocarbons by Unit-Based Construction

Suga, Kensuke; Takahashi, Hayato; Terayama, Kei et al.

Journal of Chemical Information and Modeling, 2026, 63, 533

アクセス数:17件（2026-05-13 07:40 集計）

固定URL: https://hdl.handle.net/11094/104546

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タイトル
Defining a Chemical Space of π-Conjugated Hydrocarbons by Unit-Based Construction
著者
NRID
1000021020645 1000021020645
ORCID
0000-0003-3893-2172 0000-0003-3893-2172
researchmap permalink
sugakensuke sugakensuke
Scopus Author ID
57225119202 57225119202
著者名
Suga, Kensuke
著者名
Takahashi, Hayato
NRID
1000050789328 1000050789328
著者名
Terayama, Kei
NRID
1000030512587 1000030512587
著者名
Sumita, Masato
NRID
1000030580071 1000030580071
ORCID
0000-0003-1863-9956 0000-0003-1863-9956
researchmap permalink
read0156671 read0156671
著者名
Saito, Shohei
内容
Suga Kensuke, Takahashi Hayato, Terayama Kei, et al. Defining a Chemical Space of π-Conjugated Hydrocarbons by Unit-Based Construction. Journal of Chemical Information and Modeling 63, 533 (2026); https://doi.org/10.1021/acs.jcim.6c00213.
抄録
π-Conjugated hydrocarbons are foundational molecular scaffolds in materials science. However, their design and discovery are limited by the lack of systematic frameworks for exploring their chemical space while preserving the structural validity. We present a unit-based molecule generation framework tailored to π-conjugated hydrocarbons, named CARBOT. This framework comprises a minimal set of chemically rational unit transformations, including vinyl- and ethynyl-group addition and cyclization via C–C bond formation. CARBOT is provably sound and complete within the scope of neutral Kekulé hydrocarbons, with carbons restricted to sp and sp2 hybridization, excluding allenes and carbenes. To accelerate access to aromatic frameworks, additional composite transformations are introduced. A depth-first search combined with a substructure-matching score enables rediscovery of a wide range of π-conjugated hydrocarbons within the defined space, including nonplanar nanographenes, highly strained carbon nanobelts, and Möbius hydrocarbons, and it can be scaled up to molecules as large as C200H100. The molecule generator is expected to provide a systematic foundation for the design and discovery of functional π-conjugated molecules.
出版者
American Chemical Society (ACS)
収録物名
Journal of Chemical Information and Modeling
巻(号)
63
ページ
533
刊行年月
2026-04-17
言語
英語
ハンドルURL
https://hdl.handle.net/11094/104546
PISSN
15499596
eISSN
1549960X
関連情報 (isVersionOf)
DOI (出版社版)
https://doi.org/10.1021/acs.jcim.6c00213
アクセス権
embargoed access
権利情報
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Information and Modeling, © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jcim.6c00213.
The full-text file will be made open to the public on 17 April 2027 in accordance with the publisher's policy.
出版タイプ
Accepted Manuscript
カテゴリ
学術雑誌論文 Journal Article