The mechanism of excited-state proton transfer in 1-naphthol–piperidine clusters

文献情報

出版日 2015-09-04

DOI 10.1039/C5CP03620H

インパクトファクター 3.676

著者

Toshihiko Shimizu, Shun Manita, Shunpei Yoshikawa, Kenro Hashimoto, Mitsuhiko Miyazaki, Masaaki Fujii

原文を見る

要旨

The geometries of 1-naphthol–(piperidine)n (1-NpOH–(Pip)n) (n = 0–3) clusters have been calculated by using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods to investigate excited-state proton transfer (ESPT) in the low-lying singlet excited states, La and Lb. For the n = 1 cluster, no PT structure was found in Lb and La as well as the ground state, S0. For n = 2, optically accessible Lb from S0 shows the PT structure. We therefore concluded that the threshold size of ESPT is n = 2, which is consistent with previous experimental results. ESPT in 1-NpOH–(Pip)n is simply triggered by optical excitation to Lb. It is essentially different from the 1-NpOH–(NH3)n cluster in which an internal conversion process is required to promote ESPT. From the calculated structures, the importance of the solvation of the π-ring is strongly suggested rather than the proton affinity in ESPT.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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.

The mechanism of excited-state proton transfer in 1-naphthol–piperidine clusters

文献情報

おすすめジャーナル

関連文献

Improvement of the versatility of an arabinofuranosidase against galactofuranose for the synthesis of galactofuranoconjugates

Contents list

Organoboron synthesis via ring opening coupling reactions

Sarocladione, a unique 5,10:8,9-diseco-steroid from the deep-sea-derived fungus Sarocladium kiliense

Use of trichloroacetonitrile as a hydrogen chloride generator for ring-opening reactions of aziridines

I2/DMSO mediated multicomponent reaction for the synthesis of 2-arylbenzo[d]imidazo[2,1-b] thiazole derivatives

Copper and palladium-catalyzed sequential reactions: one-pot synthesis of isoindolo[2,1-b]isoquinolin-7(5H)-ones

The disruption of verM activates the production of gliocladiosin A and B in Clonostachys rogersoniana

Contents list

Transition-metal free oxidative C–H etherification of acylanilines with alcohols through a radical pathway

こちらもおすすめ

2,5-二羧基氟苯の市場動向や研究トレンドはどうですか？

8-甲基-2-噻吩-2-基-喹啉-4-羧酸を含む廃棄物はどのように処理すべきですか？

2,4-二氯-6-甲基5-嘧啶甲醛の主な用途は何ですか？

レターメビールとは何ですか？

2-(1,3-二氧杂烷-2-基)噻唑の物理化学的性質は何ですか？

L-beta-高酪氨酸塩酸塩は安全ですか？

睡茄灯笼草素Cはどのように合成されますか？

4-(嘧啶-2-基)哌嗪-1-羧酸叔丁酯はどのように保存すればよいですか？

NBI-74330の主な用途は何ですか？

6-トリフルオロメチル-2-クロロピリジン-4-ボリリック酸はどのように合成されますか？

掲載誌

Physical Chemistry Chemical Physics

おすすめ化合物

5-Amino-1-(2,4-difluorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile

4-Hexylthiophene-2-carbonitrile

2-Cyclopenten-1-ylacetic acid

Cevimeline hydrochloride

4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione

おすすめサプライヤー