Time dependent DFT investigation of the optical properties of artificial light harvesting special pairs
文献情報
Neha Agnihotri, Ronald P. Steer
Computational modeling of selected artificial special pairs has been carried out. The structures chosen are bio-inspired molecular models of the light harvesting system II that have been previously investigated experimentally. Time-dependent density functional theory calculations have been employed to characterize the inter-macrocycle interactions resulting from two zinc porphyrins that are covalently linked with rigid linkers that vary the inter-porphyrin distance and the inter-planar angle in a C2v framework. The effects of varying the linker structure have been explored for electronic states with energies up to and including the Soret-correlated states in the dimer. An expansion of the Gouterman four orbital model for the monomers to an eight orbital model in the dimers provides a reasonable explanation of the inter-macrocycle interactions and provides insight into their experimental properties.
関連文献
Nickel-catalyzed enantioselective electroreductive cross-couplings
Zhijun Zhou, Sheng Xu, Jing Zhang, Wangqing Kong
DOI: 10.1039/D0QO00901F
Coupling of amides with ketones via C–N/C–H bond cleavage: a mild synthesis of 1,3-diketones
Yuanzhi Xia, Sunwoo Lee
DOI: 10.1039/D0QO00797H
Pictet–Spengler reaction based on in situ generated α-amino iminium ions through the Heyns rearrangement
Guo-bin Yang, Yong-po Zhang, Dong-dong Guo, Jin-zhong Zhao, Guang-xun Li, Zhuo Tang
DOI: 10.1039/D0QO00722F
Rhodium(iii)-catalyzed carboxylate-directed ortho-selective thiolation of benzoic acids
Dongjie Wang, Kehan Zhou, Jingyu Zhang, Yingsheng Zhao
DOI: 10.1039/D0QO00940G
Transmembrane H+/Cl− cotransport activity of bis(amido)imidazole receptors
Sopan Valiba Shinde, Pinaki Talukdar
DOI: 10.1039/C9OB00554D
A cell-permeant small molecule for the super-resolution imaging of the endoplasmic reticulum in live cells
Adiki Raja Sekhar, Bhagaban Mallik, Vimlesh Kumar, Jeyaraman Sankar
DOI: 10.1039/C9OB00408D
Recent progress in the usage of tetrabromo-substituted naphthalenetetracarboxylic dianhydride as a building block to construct organic semiconductors and their applications
Zongrui Wang, Hua Li, Jianmei Lu
DOI: 10.1039/D0QO00637H
Organoselenium chemistry-based polymer synthesis
Qilong Li, Yuanyuan Zhang, Zijun Chen, Xiangqiang Pan, Zhengbiao Zhang, Jian Zhu
DOI: 10.1039/D0QO00640H
こちらもおすすめ
4'-ブロモビフェニル-3-メトークシーディ.ActionBarはどのように保存すればよいですか?
4'-ブロモビフェニル-3-メトークシーディ.ActionBarは、冷暗所で、直射日光を避け、密栓の容器に保存し、遠隔場所に保管してください。温度は常温(0〜2...
2-異丙基フェニルヒドラジン塩酸塩とは何ですか?
2-異丙基フェニルヒドラジン塩酸塩は、CAS番号58928-82-8を有する化合物で、構造式はC11H14N2HClです。これは塩基性化合物であり、水に溶けやす...
5-(4-クロロフェニル)-4H-1,2,4-三氮唑-3-アミンを取り扱う際の実験室安全事項は何ですか?
5-(4-クロロフェニル)-4H-1,2,4-三氮唑-3-アミンは取り扱いに注意が必要です。PPEとして防塵マスク、ゴーグル、手袋を使用し、ドラフトチャンバーを...
去甲基雷贝拉唑硫醚はどのように合成されますか?
去甲基雷贝拉唑硫醚は、ベンジミダゾール硫化物と3-メチル-4-ピリジノールの反応によって合成されます。具体的には、2-チオキシドベンジミダゾールと3-メチル-4...
2-ブロモ-5-フロロ-N-(2-フェノールメチル)ベンゼンウレアは安全ですか?
2-ブロモ-5-フロロ-N-(2-フェノールメチル)ベンゼンウレアは、毒性や刺激性の実験データに基づき、適切な取扱いと防護措置を講じることで安全に使用できます。...
対甲苯磺酸酯-四聚乙二醇-四氢吡喃醚の物理化学的性質は何ですか?
対甲苯磺酸酯-四聚乙二醇-四氢吡喃醚のCAS番号は86259-89-4です。この化合物は無色の液体で、分子量は約724.8です。高濃度では溶血性が報告されており...
2-(3-(二氟甲基)-4-氟苯基)-4,4,5,5-四甲基-1,3,2-二噁硼戊環はどのように保存すればよいですか?
2-(3-(二氟甲基)-4-氟苯基)-4,4,5,5-四甲基-1,3,2-二噁硼戊環は、室温で暗い場所に保管し、直射日光から遠ざけ、容器は密閉状態で保存してくだ...
6-アミノ-5-クロロ-2-シクロプロピルピリミジンカルボン酸の代替品はありますか?
この化合物の代替品には、ピロリミジン酸やその類似物、またピロリミジンカルボン酸の他の異性体があります。これらの代替品は、特定の化学反応や目的に応じて選択すること...
5-クロロベンゾ[1,3]二オキセイン-4-アミンに適用される法規ガイドラインは何ですか?
5-クロロベンゾ[1,3]二オキセイン-4-アミンはCAS番号379228-45-2に該当します。この化合物はGHS分類でH314(接触により急性毒性がある)と...
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.










![Heptadecanoic Acid 3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl Ester structure Heptadecanoic Acid 3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl Ester structure](https://static.chemtradehub.com/structs/140/1404053-62-8-9da4.webp)
![19-[Chloro(dideuterio)methyl]-19-deuterio-20,20-dideuteriooxyoctatriacontane-18,21-dione structure 19-[Chloro(dideuterio)methyl]-19-deuterio-20,20-dideuteriooxyoctatriacontane-18,21-dione structure](https://static.chemtradehub.com/structs/124/1246818-85-8-6244.webp)
![Ethyl thieno[3,2-f]quinoline-2-carboxylate structure Ethyl thieno[3,2-f]quinoline-2-carboxylate structure](https://static.chemtradehub.com/structs/299/29948-26-3-f62b.webp)

