Can domain-based local pair natural orbitals approaches accurately predict phosphorescence energies?
文献情報
Giovanna Bruno, Bernardo de Souza, Frank Neese
Since the discovery of the peculiar conducting and optical properties of aromatics, many efforts have been made to characterize and predict their phosphorescence. This physical process is exploited in modern Organic Emitting Light Diodes (OLEDs), and it is also one of the processes decreasing the efficiency of Dye-sensitized solar cells (DSSCs). Herein, we propose a computational strategy for the accurate calculation of singlet–triplet gaps of aromatic compounds, which provides results that are in excellent agreement with available experimental data. Our approach relies on the domain-based local pair natural orbital (DLPNO) variant of the “gold standard” CCSD(T) method. The convergence of our results with respect to the key technical parameters of the calculation, such as the basis set used, the approximations employed in the perturbative triples correction, and the dimension of the PNOs space, was thoroughly discussed.
おすすめジャーナル

Critical Reviews in Solid State and Materials Sciences

Journal of the Indian Institute of Science

Acta Metallurgica Sinica-English Letters

Electroanalysis

Medicinal Chemistry Research

Colloid Journal

Journal of Asian Natural Products Research

Heteroatom Chemistry

Atomization and Sprays

Biocatalysis and Biotransformation
関連文献
Nanocrystals of [Cu3(btc)2] (HKUST-1): a combined time-resolved light scattering and scanning electron microscopy study
Denise Zacher, Jianing Liu, Klaus Huber, Roland A. Fischer
DOI: 10.1039/B819580C
Large-pore monodispersed mesoporous silica spheres: synthesis and application in HPLC
Yingyu Li, Sanyan Cheng, Peichun Dai, Yanxiong Ke
DOI: 10.1039/B818553K
Microwave synthesis of Cr nanowires on polymeric substrate
Daeseob Shim, Seung-Ho Jung, Eun-Ha Kim, Dong-Myung Yoon, Kun-Hong Lee, Soo-Hwan Jeong
DOI: 10.1039/B816534C
Transition metalborylene complexes: boron analogues of classical organometallic systems
Dragoslav Vidovic, Glesni A. Pierce, Simon Aldridge
DOI: 10.1039/B816042B
Chemistry and structural determination of botcinolides, botcinins, and botcinic acids
Isamu Shiina, Hiroki Fukui
DOI: 10.1039/B814375G
Novel defluorinative alkylation of trifluoroacetaldehyde N,O-acetal derivatives and its application to multi-component reaction
Hikaru Yanai, Takeo Taguchi
DOI: 10.1039/B817599C
Reversible photoisomerisability and particle size changes of mill-dispersed azobenzene crystals in water
DOI: 10.1039/B820022J
The importance of surface chemistry in mesoporous materials: lessons from porous silicon biosensors
Kristopher A. Kilian, Till Böcking, J. Justin Gooding
DOI: 10.1039/B815449J
Order–disorder and displacive components in the ferroelectric–paraelectric phase transition of potassium titanyl phosphate KTiOPO4
Masatomo Yashima, Takafumi Komatsu
DOI: 10.1039/B817280C
こちらもおすすめ
H-Leu-Ser-Lys-Leu-OH trifluoroacetate saltに適用される法規ガイドラインは何ですか?
CAS番号162559-45-7のH-Leu-Ser-Lys-Leu-OH trifluoroacetate saltは、GHS( Chemicals Clas...
Trimethyltin Chlorideの物理化学的性質は何ですか?
CAS番号1066-45-1のトリメチルチリドは、白色結晶性粉末で、分子量は297.77です。この化合物は水にわずかに溶けますが、酢酸、エタノール、ジエチルエー...
ニコール酸化物水和物の主な用途は何ですか?
ニコール酸化物水和物は、主に金属分離、研磨剤、酸化剤、染料製造の原料として利用されます。また、電気化学製品、触媒、分析化学の分野でも広く使用されています。
(2,3-二甲基-2H-吲唑-6-基)boronic acidを取り扱う際の実験室安全事項は何ですか?
(2,3-二甲基-2H-吲唑-6-基)boronic acidを取り扱う際は、PPE(防護服、ゴーグル、マスク、手袋)を使用する必要があります。ドラフトチャンバ...
4-ブロモ-1-メトキシ-2-(2-メトキシエトオキシ)ベンゼンは安全ですか?
4-ブロモ-1-メトキシ-2-(2-メトキシエトオキシ)ベンゼンは一般的に安全とは言えません。取扱いには注意が必要で、直接的な皮膚接触や吸入は避けてください。
4,4-双(5-甲基-2-苯并噁唑基)二苯乙烯はどの業界で使用されていますか?
4,4-双(5-甲基-2-苯并噁唑基)二苯乙烯は医薬業界、ポリマー業界、センサー業界、半導体業界で使用されています。特に、光触媒や蛍光材料として利用されています...
2,3,5,6-四氯-4-ピリジンスチオールを取り扱う際の実験室安全事項は何ですか?
2,3,5,6-四氯-4-ピリジンスチオールは非常に毒性があり、皮膚や粘膜に刺激を与える可能性があります。取り扱う際には、ゴーグル、ゴム手袋、防塵マスクを着用し...
TG 4-155はどのように合成されますか?
TG 4-155は、2-(2-メチル-1H-インドン-1-イル)エチルアミドと3,4,5-トリメトキシフェノールを反応させ、選択性的に合成できます。一般的には、...
エチルヒドロキシキニリン-6-カルボキシ酸は適用される法規ガイドラインは何ですか?
エチルヒドロキシキニリン-6-カルボキシ酸のCAS番号1261631-01-9は、GHS分類の第2クラスの腐食物質(皮膚に強い腐食性)に分類されます。また、EU...
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.
methyl]-N,2-dimethyl-2-propanesulfinamide structure N-[(R)-[3-(Benzyloxy)-2-(dicyclohexylphosphino)phenyl](phenyl)methyl]-N,2-dimethyl-2-propanesulfinamide structure](https://static.chemtradehub.com/structs/256/2565792-50-7-8a26.webp)



