Using non-empirically tuned range-separated functionals with simulated emission bands to model fluorescence lifetimes
文献情報
W. Y. Fan, T. S. Chwee
Fluorescence lifetimes were evaluated using TD-DFT under different approximations for the emitting molecule and various exchange–correlation functionals, such as B3LYP, BMK, CAM-B3LYP, LC-BLYP, M06, M06-2X, M11, PBE0, ωB97, ωB97X, LC-BLYP*, and ωB97X* where the range-separation parameters in the last two functionals were tuned in a non-empirical fashion. Changes in the optimised molecular geometries between the ground and electronically excited states were found to affect the quality of the calculated lifetimes significantly, while the inclusion of vibronic features led to further improvements over the assumption of a vertical electronic transition. The LC-BLYP* functional was found to return the most accurate fluorescence lifetimes with unsigned errors that are mostly within 1.5 ns of experimental values.
おすすめジャーナル

Russian Journal of Applied Chemistry

Drug Discovery Today

Journal of Natural Medicines

Russian Journal of Coordination Chemistry

Chemistry Education Research and Practice

Saudi Pharmaceutical Journal

Current Opinion in Colloid & Interface Science

Russian Journal of General Chemistry

Russian Chemical Bulletin

Chemical Communications
関連文献
Polyoxometalate-induced ‘cage-within-cage’ metal–organic frameworks with high efficiency towards CO2 photoreduction
Ze-Yu Du, Yan-Zhao Yu, Ning-Fang Li, Yun-Shan Xue, Ling-Xi Xu, Hua Mei, Yan Xu
DOI: 10.1039/D1SE00804H
Trimethylsulfonium lead triiodide (TMSPbI3) for moisture-stable perovskite solar cells
Md. Mahbubur Rahman, Arif Ahmed, Chuang-ye Ge, Ranbir Singh, Kicheon Yoo, Sanjay Sandhu, Sunghwan Kim, Jae-Joon Lee
DOI: 10.1039/D1SE00560J
Hydrocarbon-based Pemion™ proton exchange membrane fuel cells with state-of-the-art performance
Florian Lombeck, Philipp A. Heizmann, Michael Adamski, Hsu-Feng Lee, Benjamin Britton, Steven Holdcroft
DOI: 10.1039/D1SE00556A
Animal fats as a suitable feedstock for co-processing with atmospheric gas oil
Héctor de Paz Carmona, Aleš Vráblík, José Miguel Hidalgo Herrador, Romana Velvarská, Radek Černý
DOI: 10.1039/D1SE00917F
Nanostructured intermetallic InSb as a high-capacity and high-performance negative electrode for sodium-ion batteries
Irshad Mohammad, Lucie Blondeau, Eddy Foy, Jocelyne Leroy, Eric Leroy, Hicham Khodja, Magali Gauthier
DOI: 10.1039/D1SE00386K
Effect of simultaneous use of microwave and ultrasound irradiation on the sulfuric acid hydrolysis lignin (SAHL) depolymerization
Masud Rana, Theoneste Nshizirungu, Jeong-Hun Park
DOI: 10.1039/D1SE01879E
Evaluation of photoanode materials used in biophotovoltaic systems for renewable energy generation
Maira Anam, Helena I. Gomes, Geoffrey Rivers, Rachel L. Gomes, Ricky Wildman
DOI: 10.1039/D1SE00396H
Isomerization of glucose to fructose catalyzed by metal–organic frameworks
Marta Lara-Serrano, Silvia Morales-delaRosa, Jose M. Campos-Martin, Víctor K. Abdelkader-Fernández, Luís Cunha-Silva, Salete S. Balula
DOI: 10.1039/D1SE00771H
Effective solar-light-driven photocatalytic production of hypobromous acid on film-like photocatalyst sheets
Rui Pang, Yugo Miseki, Kazuhiro Sayama
DOI: 10.1039/D1SE00608H
A closed-loop regeneration of LiNi0.6Co0.2Mn0.2O2 and graphite from spent batteries via efficient lithium supplementation and structural remodelling
Qinwen Zhou, Zixuan Huang, Yufeng Zhao, Joey Chung-Yen Jung, Jiujun Zhang, Shengming Xu
DOI: 10.1039/D1SE01114F
こちらもおすすめ
カルボニル基が付いた5-氰基-1-{[(2-メチル-2-プロpanyl)オキシ]カーボンイル}1H-吲哚-2-イリド-2-ボリン酸はどのように保存すればよいですか?
カルボニル基が付いた5-氰基-1-{[(2-メチル-2-プロpanyl)オキシ]カーボンイル}1H-吲哚-2-イリド-2-ボリン酸は、直射日光を避けて室温(15...
tert-ブチル2-クロロメチルピリジン-3-基炭酸エステルの市場動向や研究トレンドはどうですか?
この化合物は合成化学分野において、特にピリジン化合物の合成や改良に用いられます。最近の研究では、ピリジン化合物の新規合成法や特性の改良が注目されています。市場動...
聚二季戊四醇六丙烯酸酯はどの業界で使用されていますか?
聚二季戊四醇六丙烯酸酯は、医薬品、ポリマー、センサー、半導体などの業界で広く使用されています。特にポリマー業界では硬化剤として、医薬分野では医療機器の製造に使用...
1-氯-5-硝基异喹啉の市場動向や研究トレンドはどうですか?
1-氯-5-硝基异喹啉は、薬理学や合成化学の研究分野で注目されています。市場動向としては、その生物学的な活性や合成可能性を評価する研究が増えています。また、代替...
2-チロール-5-メチルスルフェニル-3-trifルオルメチルベンゼンはどのように合成されますか?
2-チロール-5-メチルスルフェニル-3-trifルオルメチルベンゼンは、トリフルオロメチル化反応と硫化反応を経て合成されます。通常、トリフルオロメチル化剤と硫...
p-トールイルマグネシウムブロミドの物理化学的性質は何ですか?
p-トールイルマグネシウムブロミドのCAS番号は4294-57-9です。この化合物は白色の結晶性粉末で、分子量は204.32です。溶剤中で良好に溶解しますが、水...
1-(5-甲基-2-硫化素基)プロパン-1-酮の市場動向や研究トレンドはどうですか?
1-(5-甲基-2-硫化素基)プロパン-1-酮の市場動向は、化学産業全体の需要に影響を受けますが、最近では pharmaceutical 分野での応用が注目され...
十一碳烯酰甘氨酸を取り扱う際の実験室安全事項は何ですか?
十一碳烯酰甘氨酸は吸入や皮膚から吸収されることがあり、取り扱う際には防塵マスクと手袋を使用してください。ドラフトチャンバーを用いて漏洩を処理し、適切なSDS(S...
1H,1H-全氟-3,6-二氧杂葵-1-醇を取り扱う際の実験室安全事項は何ですか?
この化合物は吸入や皮膚吸収による毒性があるため、防塵マスク、ゴーグル、防護手袋を使用する必要があります。ドラフトチャンバーでの操作が必要です。漏洩時には即座に換...
3-(4-(フルオロメチルオキシ)フェニル)-1,2,4-オキサジアゾール-5-カルボハイドライドは安全ですか?
安全性は化合物の使用方法によります。直接的な毒性は報告されていませんが、吸入や皮膚接触には注意が必要です。適切な防護服を着用し、換気を図ることを推奨します。
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.

![4,4-Difluoro-2-methyl-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline structure 4,4-Difluoro-2-methyl-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline structure](https://static.chemtradehub.com/structs/119/1194032-23-9-f426.webp)


