Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions
文献情報
Riccardo Spezia, Stefan Knecht, Benedetta Mennucci
Carotenoids can play multiple roles in biological photoreceptors thanks to their rich photophysics. In the present work, we have investigated six of the most common carbonyl containing carotenoids: echinenone, canthaxanthin, astaxanthin, fucoxanthin, capsanthin and capsorubin. Their excitation properties are investigated by means of a hybrid density functional theory (DFT) and multireference configuration interaction (MRCI) approach to elucidate the role of the carbonyl group: the bright transition is of ππ* character, as expected, but the presence of a CO moiety reduces the energy of nπ* transitions which may become closer to the ππ* transition, in particular as the conjugation chain decreases. This can be related to the presence of a low-lying charge transfer state typical of short carbonyl-containing carotenoids. The DFT/MRCI results are finally used to benchmark single-reference time-dependent DFT-based methods: among the investigated functionals, the meta-GGA (and in particular M11L and MN12L) functionals show to perform the best for all six investigated systems.
関連文献
Conservation of the insert-2 motif confers Rev1 from different species with an ability to disrupt G-quadruplexes and stimulate translesion DNA synthesis
Amit Ketkar, Reham S. Sewilam, Mason J. McCrury, Jaycelyn S. Hall, Ashtyn Bell, Bethany C. Paxton, Shreyam Tripathi, Julie E.C. Gunderson, Robert L. Eoff
DOI: 10.1039/D3CB00027C
Accurate fluorescent polymeric thermometers containing an ionic component
Chie Gota, Seiichi Uchiyama, Tomohiko Ohwada
DOI: 10.1039/B615168J
Artificial-enzyme gel membrane-based biosurveillance sensor with high reproducibility and long-term storage stability
Tetsuya Yoshida
DOI: 10.1039/B810846C
Consensus multivariate methods in gas chromatography mass spectrometry and denaturing gradient gel electrophoresis: MHC-congenic and other strains of mice can be classified according to the profiles of volatiles and microflora in their scent-marks
Simeone Zomer, Sarah J. Dixon, Yun Xu, Susanne P. Jensen, Huitu Wang, Clare V. Lanyon, Anthony G. O'Donnell, Anthony S. Clare, L. Morris Gosling, Dustin J. Penn, Richard G. Brereton
DOI: 10.1039/B807061J
Picosecond Raman spectroscopy with a fast intensified CCD camera for depth analysis of diffusely scattering media
Freek Ariese, Heleen Meuzelaar, Marleen M. Kerssens, Joost B. Buijs, Cees Gooijer
DOI: 10.1039/B821437A
Development of lacto-series ganglioside fluorescent probe using late-stage sialylation and behavior analysis with single-molecule imaging
Naoko Komura, Yukako Yoshida, Eriko Yamaguchi, Ami Hasegawa
DOI: 10.1039/D2CB00083K
The phytase RipBL1 enables the assignment of a specific inositol phosphate isomer as a structural component of human kidney stones
Guizhen Liu, Esther Riemer, Robin Schneider, Daniela Cabuzu, Olivier Bonny, Carsten A. Wagner, Danye Qiu, Adolfo Saiardi, Annett Strauss, Thomas Lahaye, Gabriel Schaaf, Thomas Knoll, Jan P. Jessen, Henning J. Jessen
DOI: 10.1039/D2CB00235C
Molecular dynamics modelling of the interaction of a synthetic zinc-finger miniprotein with DNA
Soraya Learte-Aymamí, José L. Mascareñas
DOI: 10.1039/D3CB00053B
Quartz crystal microbalance immunoassay for carcinoma antigen 125 based on gold nanowire-functionalized biomimetic interface
Dianping Tang, Ruo Yuan, Yaqin Chai
DOI: 10.1039/B719389K
こちらもおすすめ
1-{3-[5-(エチルカルボンイル)-2,4-ジメチル-1H-ピロロール-3-基]プロパニル}ピペリジン-4-カルボン酸について、適用される法規ガイドラインは何ですか?
この化合物はCAS番号1142209-81-1であり、GHS分類では corrosive (腐食性物質) と classified (分類物質) として指定され...
2,2-二氟-1,3-ベンゾジオキサン-5-カルボキシlic酸とは何ですか?
2,2-二氟-1,3-ベンゾジオキサン-5-カルボキシlic酸は、CAS番号656-46-2の化合物で、化学式はC8H4F2O4です。この化合物は白色の結晶性粉...
8-氯-4-色原酮の代替品はありますか?
8-氯-4-色原酮(CAS番号: 49701-11-3)の代替品には、他の色原酮類似物や、構造が似ている化合物があります。例えば、8-メチル-4-色原酮や、他の...
エチル6,6-ジメチル-4,5,6,7-テトラヒドロ-1H-インドアゼー-3-カルボキシレートとは何ですか?
エチル6,6-ジメチル-4,5,6,7-テトラヒドロ-1H-インドアゼー-3-カルボキシレートは、CAS番号1233243-56-5を有する化合物です。これは有...
4-叔丁基-6-氯-嘧啶に適用される法規ガイドラインは何ですか?
4-叔丁基-6-氯-嘧啶はCAS番号3435-24-3で、GHS分類では毒性物質とみなし、GHSの危険性分類が適用されます。REACH規則では登録が必要で、Eu...
維库溴铵杂质Bはどのように合成されますか?
維库溴铵杂质Bは、アンドロステンデンから始まり、一連の合成反応、包括的な選択性と高い収率で合成されます。具体的には、ブロミド化、酸化、ジマーゼ反応、アミド化など...
2-(4-氟苄基)-吡咯烷の物理化学的性質は何ですか?
CAS番号350017-04-8の2-(4-氟苄基)-吡咯烷は、結晶性の白色粉末です。分子量は199.17 g/molで、水に溶けにくいです。化学反応では比較的...
3-喹啉甲醛(2-チロール-8-エチル)は安全ですか?
3-喹啉甲醛(2-チロール-8-エチル)は一定の毒性を持つため、取扱には注意が必要です。使用する際は適切な防護具を着用し、密閉容器で保管・搬送し、直接的な接触を...
エチル3-(ヒドロキシメチル)-1H-ピロール-2-カルボキシレートはどのように保存すればよいですか?
エチル3-(ヒドロキシメチル)-1H-ピロール-2-カルボキシレートは、室温(25℃)以下で保存し、直射日光を避け、乾燥した環境で保管することが推奨されます。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.












![3-[(4-Nitrobenzyl)oxy]-3-oxopropanoic Acid structure 3-[(4-Nitrobenzyl)oxy]-3-oxopropanoic Acid structure](https://static.chemtradehub.com/structs/773/77359-11-6-0d04.webp)

