Design of donor–acceptor copolymers for organic photovoltaic materials: a computational study
文献情報
Haydar Taylan Turan, Oğuzhan Kucur, Birce Kahraman, Seyhan Salman, Viktorya Aviyente
80 different push–pull type organic chromophores which possess Donor–Acceptor (D–A) and Donor–Thiophene–Acceptor–Thiophene (D–T–A–T) structures have been systematically investigated by means of density functional theory (DFT) and time-dependent DFT (TD-DFT) at the B3LYP/6-311G* level. The introduction of thiophene (T) in the chain has allowed us to monitor the effect of π-spacers. Benchmark studies on the methodology have been carried out to predict the HOMO and LUMO energies and optical band gaps of the D–A systems accurately. The HOMO and LUMO energies and transition dipoles are seen to converge for tetrameric oligomers, and the latter have been used as optimal chain length to evaluate various geometrical and optoelectronic properties such as bond length alternations, distortion energies, frontier molecular orbital energies, reorganization energies and excited-state vertical transition of the oligomers. Careful analysis of our findings has allowed us to propose potential donor–acceptor couples to be used in organic photovoltaic cells.
おすすめジャーナル

Current Opinion in Solid State & Materials Science

New Journal of Chemistry

Russian Journal of Applied Chemistry

Russian Journal of Coordination Chemistry

Journal of Natural Medicines

Russian Chemical Bulletin

Journal of Peptide Science

Chemical Communications

Nature Medicine

Chemistry Education Research and Practice
関連文献
Correlation functions of singly and multiply scattered light analysed by the 3-D cross-correlation technique
DOI: 10.1039/B109479C
Fourier transform EPR study and quantum chemical calculations of dihydrofuran radicals formed by triplet sensitized electron transfer in aqueous solution
K. Bernhard, S. Naumov
DOI: 10.1039/B109064J
Improved photochromism of WO3 thin films by addition of Au nanoparticles
Tao He, Ying Ma, Ya-an Cao, Wen-sheng Yang, Jian-nian Yao
DOI: 10.1039/B108531J
Gravity dependence of waves in the retinal spreading depression and in gel type Belousov–Zhabotinsky systems
Meike Wiedemann, Vera M. Fernandes de Lima, Wolfgang Hanke
DOI: 10.1039/B109166M
Raman structural study of thymine and its 2′-deoxy-ribosyl derivatives in solid state, aqueous solution and when adsorbed on silver nanoparticles
Laura Rivas, Santiago Sánchez-Cortés, José V. García-Ramos
DOI: 10.1039/B110564G
Investigation of dynamic behavior of the Bray–Liebhafsky reaction in the CSTR. Properties of the system examined by pulsed perturbations with I−
Vladana Vukojević, Slobodan Anić, Ljiljana Kolar-Anić
DOI: 10.1039/B109401G
Electrical conductivity of reverse micelles in supercritical carbon dioxide
Christian Blattner, Jürgen Bittner, Georg Schmeer, Werner Kunz
DOI: 10.1039/B109085B
Excitable dynamics in the bromate–sulfite–ferrocyanide reaction
J. Zagora, M. Voslař, L. Schreiberová, I. Schreiber
DOI: 10.1039/B110048C
The spectroscopy of Rydberg to Rydberg transitions in I2 and Br2 investigated by vibrationally induced autoionization
Martin C. R. Cockett, David A. Beattie, Neil A. Macleod, Kenneth P. Lawley, Trevor Ridley, Robert J. Donovan
DOI: 10.1039/B109560A
こちらもおすすめ
4-アミノフェノール酸ナトリウム水和物とは何ですか?
4-アミノフェノール酸ナトリウム水和物は、CAS番号206557-08-6の化合物で、4-アミノフェノールとナトリウムが結合した塩と水和物です。この化合物は、白...
Methyl 3-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-histidinateの代替品はありますか?
この化合物は特定の合成プロセスに使用される可能性がありますが、代替品として、他の类似的な化合物、例えばMethyl 3-methyl-N-{[(2-methyl...
4-Boc-2-哌嗪甲酸の市場動向や研究トレンドはどうですか?
4-Boc-2-哌嗪甲酸は、薬品開発や合成化学分野で広く使用されており、その需要は継続的に推移しています。特に、新薬開発における合成化学分野での需要が高まってい...
4,4'-二羟甲基联苯の物理化学的性質は何ですか?
4,4'-二羟甲基联苯のCAS番号は1667-12-5です。この化合物は白色の結晶粉末で、分子量は154.20です。水にわずかに溶けますが、アルコールや有機溶媒...
5-甲硫基戊腈はどの業界で使用されていますか?
5-甲硫基戊腈は医薬品産業で使用される可能性があります。また、ポリマー合成の触媒として、センサー製造の一部として、半導体製造のプロセス改善に使用される可能性があ...
CAS番号1311961-50-8の化合物はどのように合成されますか?
この化合物は、1-abieta-8,11,13-trien-19-イルと6'-メトキシシンコナナン-9-基を含有する窒素含有化合物から合成されます。一般的な合成...
6-ブロモベンジジミダゾール-2-カルビルデオキシドはどのように保存すればよいですか?
6-ブロモベンジジミダゾール-2-カルビルデオキシドは、避光・乾燥した容器(密閉容器)で-20℃~4℃の低温で保存してください。高温や直射日光、湿気は避けてくだ...
Boc-N-甲基氨甲环酸とは何ですか?
621-65-8のCAS番号を持つBoc-N-甲基氨甲环酸は、化学式C7H13NO5を有する化合物です。この化合物は白色の結晶性粉末で、吸湿性があります。
乙基三氟硼酸钾はどのように合成されますか?
乙基三氟硼酸钾は、トリフLUオール酸カリウムとエチルブロミドを反応させて合成されます。この反応は高い選択性と収率を持ち、触媒を用いることで効率的に進行します。
2-フロウロ-5-クロロ-4-アミノフェノールはどのように保存すればよいですか?
2-フロウロ-5-クロロ-4-アミノフェノールは、直射日光を避けて冷却された暗所で保存し、密閉容器に保管してください。温度は常温か低温が適しています。
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.
![6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole-6-carboxylic acid structure 6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole-6-carboxylic acid structure](https://static.chemtradehub.com/structs/136/1369160-12-2-6524.webp)



