The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers
文献情報
A. Pérez-Guardiola, E. San-Fabián, A. J. Pérez-Jiménez, J. C. Sancho-García
We discuss the nature of electron-correlation effects in carbon nanorings and nanobelts using an analysis tool known as fractional occupation number weighted electron density (ρFOD) and the RAS-SF method, revealing for the first time significant differences in static correlation effects depending on how the rings (i.e. chemical units) are fused and/or connected until closing the loop. We choose to study in detail linear and cyclic oligoacene molecules of increasing size, and relate the emerging differences with the difficulties for the synthesis of the latter due to their radicaloid character. We finally explore how minor structural modifications of the cyclic forms can alter these results, showing the potential use of these systems as molecular templates for the growth of well-shaped carbon nanotubes as well as the usefulness of theoretical tools for molecular design.
関連文献
Theoretical study of the dissociative photodetachment dynamics of the hydrated superoxide anion cluster
Yu Hashimoto, Kohei Saito, Toshiyuki Takayanagi, Hiroto Tachikawa
DOI: 10.1039/D1CP02379A
Optical pressure and temperature sensing properties of Nd3+:YTaO4
Pengyu Zhou, Qingli Zhang, Xiuming Dou, Jian Wang, Baoquan Sun, Yuhua Shen, Bao Liu, Dandan Han
DOI: 10.1039/D1CP03418A
An evaluation of solvent effects and ethanol oxidation
Yuhan Mei, N. Aaron Deskins
DOI: 10.1039/D1CP00630D
Evidence of gas-phase pyranose-to-furanose isomerization in protonated peptidoglycans
DOI: 10.1039/D1CP03842G
Single sheets of graphene for fabrication of fibers with enhanced mechanical properties
Muhammad G. Salim, Luke A. Thimons, Min A. Kim, Brennan Carr, Michelle Montgomery, Nathan Tolman, Tevis D. B. Jacobs, Haitao Liu
DOI: 10.1039/D1CP03238K
Kinetic and thermodynamic stability comparison for the fibrillar form of small amyloid-β(1–42) oligomers using scaled molecular dynamics
Debasis Saha, Biman Jana
DOI: 10.1039/D1CP01866C
Van der Waals heterostructure of graphene and germanane: tuning the ohmic contact by electrostatic gating and mechanical strain
A. Bafekry, S. Karbasizadeh, M. Faraji, A. Bagheri Khatibani, I. Abdolhosseini Sarsari, D. Gogova, M. Ghergherehchi
DOI: 10.1039/D1CP90197D
Polariton induced conical intersection and berry phase
Marwa H. Farag, Arkajit Mandal
DOI: 10.1039/D1CP00943E
Identification of intermediates of a molecular ruthenium catalyst for water oxidation using in situ electrochemical X-ray absorption spectroscopy
Huacai Yan, Fusheng Li, Qingyu Kong
DOI: 10.1039/D1CP03837K
こちらもおすすめ
(S)-四氢呋喃-3-羧酸の物理化学的性質は何ですか?
CAS番号168395-26-4の(S)-四氢呋喃-3-羧酸は、白色の結晶が特徴的な性質を持ちます。分子量は128.08であり、水に溶けやすく、アルコールなど...
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物はどのように処理すべきですか?
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物は、専門的な廃棄処理施設で焼却処理を行うべきです。ま...
インドリジン-2-カルボン酸は安全ですか?
インドリジン-2-カルボン酸は一般的に安全ですが、過度に濃い状態では刺激性があります。取り扱いには適切な防護具を使用し、直接触れや吸入を避ける必要があります。
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールの市場動向や研究トレンドはどうですか?
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールは、医薬品や農薬、および合成化学の分野において研究が進められています。市場動向としては、化学物質...
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛はどのように保存すればよいですか?
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛は、密閉容器に保管し、避けておくことが重要です。室温で保管し、直射日光を避けてください。
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールについて、適用される法規ガイドラインは何ですか?
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールは、GHS(国際危険物識別ルール)の分類が適用されま...
6-(4-氯苯氧基)吡啶-3-胺の代替品はありますか?
6-(4-氯苯氧基)吡啶-3-胺の代替品としては、他の芳香族アミン化合物や類似の除草剤が考えられます。ただし、他の化合物と同様に、代替品の選択には安全性と効果性...
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際の実験室安全事項は何ですか?
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際は、防塵マスク、ゴーグル、ゴム手袋を使用し、ドラフトチャンバー内で作業することを推奨しま...
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













![4-{1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}morpholine structure 4-{1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}morpholine structure](https://static.chemtradehub.com/structs/120/1206594-08-2-7afb.webp)
