Perfluoro effect on the electronic excited states of para-benzoquinone revealed by experiment and theory
文献情報
J. Pereira-da-Silva, M. Mendes, F. Kossoski, A. I. Lozano, R. Rodrigues, N. C. Jones, S. V. Hoffmann, F. Ferreira da Silva
We report a comprehensive study on the electronic excited states of tetrafluoro-1,4-benzoquinone, through high-resolution vacuum ultraviolet photoabsorption spectroscopy and time-dependent density functional theory calculations performed within the nuclear ensemble approach. Absolute cross section values were experimentally determined in the 3.8–10.8 eV energy range. The present experimental results represent the highest resolution data yet reported for this molecule and reveal previously unresolved spectral structures. The interpretation of the results was made in close comparison with the available data for para-benzoquinone [Jones et al., J. Chem. Phys., 2017, 146, 184303]. While the dominant absorption features for both molecules arise from analogous π* ← π transitions, some remarkable differences have been identified. The perfluoro effect manifests in different ways: shifts in band positions and cross sections, appearance of features associated with excitations to σCF* orbitals, and spectrum broadening by quenching of either vibrational or Rydberg progressions. The level of agreement between experiment and theory is very satisfactory, yet that required the inclusion of nuclear quantum effects in the calculations. We have also discussed the role of temperature on the absorption spectrum, as well as the involvement of core-excited resonances in promoting dissociative electron attachment reactions in the 3–5 eV range.
関連文献
Solid-state luminescence switching of platinum(ii) dithiooxamide complexes in the presence of hydrogen halide and amine gases
Francesco Nastasi, Fausto Puntoriero, Natale Palmeri, Stefano Cavallaro, Sebastiano Campagna, Santo Lanza
DOI: 10.1039/B710372G
Molecular BioSystems issue 2 contents pages – free access to Chemical Communications subscribers
DOI: 10.1039/B700282N
Characterizing the structure and dynamics of folded oligomers: Pulsed ESR studies of peptoid helices
Aaron T. Fafarman, Peter P. Borbat, Jack H. Freed, Kent Kirshenbaum
DOI: 10.1039/B612198E
Nano-patterning of solid substrates by adsorbed dendrimers
Ramon Pericet-Camara, Brian P. Cahill, Georg Papastavrou, Michal Borkovec
DOI: 10.1039/B612249C
Investigation of laser induced photocurrent generation experiments
Himadri S. Mandal, Ian J. Burgess, Heinz-Bernhard Kraatz
DOI: 10.1039/B612617K
Hexafluorotitanate salts containing organic cations: use as a reaction medium and precursor to the synthesis of titanium dioxide
David Gutiérrez-Tauste, Xavier Domènech, Concepción Domingo, José A. Ayllón
DOI: 10.1039/B709578C
Immunoasssay based on the antibody-conjugated PAMAM-dendrimer–gold quantum dot complex
Robert C. Triulzi, Miodrag Micic, Silvia Giordani, Michael Serry, Wen-An Chiou, Roger M. Leblanc
DOI: 10.1039/B611278A
Separation distance dependent fluorescence enhancement of fluorescein isothiocyanate by silver nanoparticles
Daming Cheng, Qing-Hua Xu
DOI: 10.1039/B612401A
An i-motif-containing DNA device that breaks certain forms of Watson–Crick interactions
Yifan Wang, Xinming Li, Xiaoqian Liu, Tianhu Li
DOI: 10.1039/B710450B
Structural elucidation of a nickel boryl complex. A recyclable borylation Ni(ii) reagent of bromobenzene
Debashis Adhikari, John C. Huffman, Daniel J. Mindiola
DOI: 10.1039/B709832D
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.













![Sodium 6-amino-3-[(E)-{4-[(E)-(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl}diazenyl]-4-hydroxy-2-naphthalenesulfonate structure Sodium 6-amino-3-[(E)-{4-[(E)-(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl}diazenyl]-4-hydroxy-2-naphthalenesulfonate structure](https://static.chemtradehub.com/structs/294/2945-96-2-092f.webp)
