The lowest triplet states of bridged cis-2,2′-bithiophenes – theory vs. experiment
文献情報
Marcin Andrzejak, Dariusz W. Szczepanik, Łukasz Orzeł
Theoretical methods that were previously used to give a good quantitative description of the 31Bu state of trans-2,2′-bithiophene are applied to characterize the lowest triplet states of three bridged cis-2,2′-bithiophenes: 3,3′-cyclopentadithiophene (CPDT), 3,3′-dithienylpyrrole (DTP), and 3,3′-dithienylthiophene (DTT). By obtaining highly accurate reproductions of the phosphorescence spectra of all three compounds, we rationalize the observed vibronic activity, further explore the performance of the applied theoretical methods, and address the quality of the reported experimental spectra. Over the course of this study we have, first, characterized the changes in the electronic structures between the ground state and the lowest triplet state and, second, expressed the related geometrical differences in terms of the Huang–Rhys factors. The Huang–Rhys factors have then been used to generate theoretical emission spectra with vibronic resolution. The applied procedure has yielded quantitative reproductions of the previously reported experimental phosphorescence spectra of DTT and DTP. The experimental spectrum of CPDT, on the other hand, turned out to be considerably narrower and intensity-deficient in its low energy region when compared with the theoretical results. Our experimental reinvestigation of the CPDT phosphorescence has given a refined spectrum that is significantly wider than the previously reported one, and is in nearly quantitative agreement with the theoretical prediction. This enabled us to attribute the observed discrepancy to an experimental artifact associated with the sensitivity characteristics of the commonly used photomultipliers.
関連文献
An in-depth theoretical approach to the design of Cu(ii) hybrid-spin magnets
Julia Romanova, Tsveta Miteva, Anela Ivanova, Alia Tadjer, Martin Baumgarten
DOI: 10.1039/B908858J
Mesomorphic properties of the neat enantiomers of a chiral pyramidic liquid crystal
Zeev Luz, Raphy Poupko, Ellen J. Wachtel, Herbert Zimmermann
DOI: 10.1039/B908029P
Quantitative analysis of 2H NMRT1Q, T1Z and T2 relaxation times in the SmA phase of a liquid crystal dendrimer
Valentina Domenici
DOI: 10.1039/B902168J
Effect of deprotonation on absorption and emission spectra of Ru(ii)-bpy complexes functionalized with carboxyl groups
Svetlana Kilina, Alexey Koposov, Milan Sykora, Sergei Tretiak
DOI: 10.1039/B924910A
An ellipsometry study of silicananoparticle layers at the water surface
Antonio Stocco, Dominique Langevin, Bingbo Wei, Bernard P. Binks
DOI: 10.1039/B907903C
Diffusion of water into SU-8 microcantilevers
Ying Liu, Daniela Fell, Stephan Keller, Anja Boisen, Hans-Jürgen Butt, Günter K. Auernhammer
DOI: 10.1039/C002478C
Conformation specific and charge directed reactivity of radical cation intermediates of α-substituted (amino, hydroxy, and keto) bioactive carboxylic acids
Atanu Bhattacharya, Joong-Won Shin, Keven J. Clawson, Elliot R. Bernstein
DOI: 10.1039/C003416A
Depolarisation of rotational orientation and alignment in OH (X2Π) + Xe collisions
Grant Paterson, Sarandis Marinakis, Jacek Kłos, Matthew L. Costen, Kenneth G. McKendrick
DOI: 10.1039/B909050A
Infrared spectroscopic studies of the heterogeneous reaction of ozone with dry maleic and fumaric acid aerosol particles
Juan J. Nájera, Carl J. Percival, Andrew B. Horn
DOI: 10.1039/B909623J
こちらもおすすめ
2-メトキシ-4-(メチルスルフィニル)アミンの主な用途は何ですか?
2-メトキシ-4-(メチルスルフィニル)アミンは、主に医薬品および農薬の製造に使用されます。また、合成化学の一部として研究用材料としても利用されます。
4,6-二氯-N-甲基ピラミジンアミンの代替品はありますか?
代替品としては、4,6-二クロロピラミジンアミンや他のピラミジン系化合物が考えられます。ただし、目的と用途によって最適な代替品は異なります。
6-氯-4-甲基-1H-吲哚を含む廃棄物はどのように処理すべきですか?
6-氯-4-甲基-1H-吲哚の廃棄物は、適切な容器に収集し、密閉して保管します。温度は常温、湿度は低く、直射日光を避けて保管することを推奨します。廃棄処理は専門...
2-フローユロ-4-(トリフルオロメチル)ベンゾイドについて「に適用される法規ガイドラインは何ですか」
2-フローユロ-4-(トリフルオロメチル)ベンゾイドのCAS番号は207974-08-1です。この化合物はGHS分類で毒性物質と有害な反応物質として分類されます...
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸はどのように保存すればよいですか?
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸は、室温で暗所に保管し、乾燥した環境で保存することを推奨します。容器は密閉性の...
イソデスロラタドリンの代替品はありますか?
イソデスロラタドリンの代替品としては、デスロラタドリンや他の抗ヒスタミン薬が挙げられます。具体的には、デスロラタドリン、ラセカミド、フェルタドリンなどが、症状や...
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐はどのように合成されますか?
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐の一般的な合成方法は、メタノール中で5-メトキシ-1,2,3,4-四ヒュドロイソキシンを塩酸で塩化します。この反応で...
4-アミノ-5-メトキシ-2-トルエンサルホニック酸についての法規ガイドラインは何ですか?
CAS番号6471-78-9の4-アミノ-5-メトキシ-2-トルエンサルホニック酸は、GHS分類では corrosive(腐食性)と識別されます。EUのREAC...
甲基孕酮を取り扱う際の実験室安全事項は何ですか?
甲基孕酮の取り扱いは、PPE(個人保護具)の使用が必要な重要な安全事項を伴います。防塵マスク、ゴーグル、手袋を着用することが推奨されます。ドラフトチャンバーを使...
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.










![1-Naphthalenesulfonic acid, 2-[(2-hydroxy-1-naphthalenyl)azo]-, bariumsalt (2:1) structure 1-Naphthalenesulfonic acid, 2-[(2-hydroxy-1-naphthalenyl)azo]-, bariumsalt (2:1) structure](https://static.chemtradehub.com/structs/110/1103-38-4-0b33.webp)


![4-{2-[4-(2-Methyl-2-propanyl)phenyl]ethoxy}quinazoline structure 4-{2-[4-(2-Methyl-2-propanyl)phenyl]ethoxy}quinazoline structure](https://static.chemtradehub.com/structs/120/120928-09-8-d3db.webp)
