Study on the photophysical and electrochemical property and molecular simulation of broadly absorbing and emitting perylene diimide derivatives with large D–π–A structure

RSC Advances ◽  
2014 ◽  
Vol 4 (82) ◽  
pp. 43538-43548 ◽  
Author(s):  
Long Yang ◽  
Yuyan Yu ◽  
Jin Zhang ◽  
Yuanqing Song ◽  
Long Jiang ◽  
...  
Keyword(s):  
Energy Level ◽  
Molecular Simulation ◽  
Electrochemical Property ◽  
Light Absorption ◽  
Perylene Diimide ◽  
Synthetic Route ◽  
Lumo Energy ◽  
Lumo Energy Level ◽  
Perylene Diimide Derivatives

A simple synthetic route to obtain perylene diimide candidate materials with large conjugation, obvious ICT, broad light-absorption/emission, concentration-dependant ð–ð staking induced fluorescence and low-lying LUMO energy level.

A 9,9′-spirobi[9H-fluorene]-cored perylenediimide derivative and its application in organic solar cells as a non-fullerene acceptor

2016 ◽  
Vol 52 (8) ◽  
pp. 1649-1652 ◽  
Author(s):  
Jinduo Yi ◽  
Yiling Wang ◽  
Qun Luo ◽  
Yi Lin ◽  
Hongwei Tan ◽  
...  
Keyword(s):  
Solar Cells ◽  
Energy Level ◽  
Organic Solar Cells ◽  
Light Absorption ◽  
Polymer Solar Cells ◽  
Lumo Energy ◽  
Lumo Energy Level

A structurally orthogonal molecule (SBF-PDI4) with a 9,9′-spirobi[9H-fluorene] (SBF) core and four perylenediimide (PDI) at periphery was developed for use in polymer solar cells. Proper LUMO energy level (−4.1 eV) and good light absorption ability over 450–550 nm make it an excellent non-fullerene acceptor.

PTB7-Th based organic solar cell with a high V oc of 1.05 V by modulating the LUMO energy level of benzotriazole-containing non-fullerene acceptor

2017 ◽  
Vol 62 (18) ◽  
pp. 1275-1282 ◽  
Author(s):  
Bo Xiao ◽  
Yingjie Zhao ◽  
Ailing Tang ◽  
Haiqiao Wang ◽  
Jing Yang ◽  
...  
Keyword(s):  
Solar Cell ◽  
Energy Level ◽  
Organic Solar Cell ◽  
Lumo Energy ◽  
Lumo Energy Level

scholarly journals Designing an asymmetrical isomer to promote the LUMO energy level and molecular packing of a non-fullerene acceptor for polymer solar cells with 12.6% efficiency

2018 ◽  
Vol 9 (42) ◽  
pp. 8142-8149 ◽  
Author(s):  
Wei Gao ◽  
Qiaoshi An ◽  
Cheng Zhong ◽  
Zhenghui Luo ◽  
Ruijie Ming ◽  
...  
Keyword(s):  
Solar Cells ◽  
Energy Level ◽  
Polymer Solar Cells ◽  
Molecular Packing ◽  
Lumo Energy ◽  
Lumo Energy Level

PSCs based on PBDB-T:MeIC1 achieved a larger Voc and Jsc and thus boosted the PCE compared to PBDB-T:MeIC-based PSCs.

Reaction of cobalt porphycene with hydride reagents: spectroscopic detection of Co–H porphycene species and formation of Co–SnR3 porphycene species

2012 ◽  
Vol 16 (05n06) ◽  
pp. 616-625 ◽  
Author(s):  
Takashi Matsuo ◽  
Kunihiko Komatsuzaki ◽  
Takanori Tsuji ◽  
Takashi Hayashi
Keyword(s):  
Energy Level ◽  
Reaction Pathway ◽  
Lumo Energy ◽  
Lumo Energy Level ◽  
Tributyltin Hydride ◽  
Solvent Cage ◽  
Vis Spectroscopy ◽  
Electron Reduction ◽  
Concentrated Solution ◽  
The Stability

The reaction of tetrapropylporphycenatocobalt(III) with tributyltin hydride generates a cobalt(III)–hydride porphycene detectable by UV-vis spectroscopy under diluted conditions, whereas it is impossible to characterize hydride species of cobalt porphyrins. One of the reasons for the stability of the porphycene hydride species is that the porphycene ring has a lower LUMO energy level due to the decrease in the symmetry of the ligand character. However, the hydride species in a highly concentrated solution of the complex is easily converted into the cobalt(II) species via dimerization or reaction of the hydride with excess tributyltin hydride through hemolysis of the Sn–H/Co–H bonds. When the Co(III) porphycene is reacted with LiBHEt3 , the final product is the cobalt(III)–ethyl complex formed by β-rearrangement during the reaction of the hydride species and diethylborane in a solvent cage. In the reaction of tetrakistrifluoromethylporphycenatocobalt(III) with tributyltin hydride, the dominant reaction pathway includes one-electron reduction of the porphycene ring together with radical coupling of the tin reagent rather than the net hydride transfer. This finding suggests that the delicate control of the LUMO energy level influences the stability of the hydride species. The tetrapropylporphycenatocobalt(III) complex with tributyltin or triphenyltin hydride in the presence of AIBN produces the corresponding Co(III)– trialkyltin complex. This complex was characterized by 1H NMR spectroscopy.

scholarly journals A polymer acceptor with an optimal LUMO energy level for all-polymer solar cells

2016 ◽  
Vol 7 (9) ◽  
pp. 6197-6202 ◽  
Author(s):  
Zicheng Ding ◽  
Xiaojing Long ◽  
Chuandong Dou ◽  
Jun Liu ◽  
Lixiang Wang
Keyword(s):  
Solar Cells ◽  
Energy Level ◽  
Photon Energy ◽  
Polymer Solar Cells ◽  
Energy Losses ◽  
Lumo Energy ◽  
Lumo Energy Level ◽  
Polymer Acceptor

A new polymer acceptor based on the BNBP unit with an optimal LUMO energy level has been developed. The resulting all-polymer solar cells show high PCEs, remarkably highVocvalues and small photon energy losses.

A comparative study of the effect of fluorine substitution on the photovoltaic performance of benzothiadiazole-based copolymers

RSC Advances ◽  
2016 ◽  
Vol 6 (53) ◽  
pp. 47676-47686 ◽  
Author(s):  
Tzong-Liu Wang ◽  
Chien-Hsin Yang ◽  
Yao-Yuan Chuang
Keyword(s):  
Energy Level ◽  
Comparative Study ◽  
Photovoltaic Performance ◽  
Lumo Energy ◽  
Fluorine Substitution ◽  
Lumo Energy Level ◽  
Homo And Lumo ◽  
Homo And Lumo Energy

Fluorination on the acceptor unit is effective to lower both the HOMO and LUMO energy level of the copolymer.

STRUCTURAL, ELECTRONIC AND QSAR PROPERTIES OF THE CYFLUTHRIN MOLECULE: A THEORETICAL AM1 AND PM3 TREATMENT

2006 ◽  
Vol 17 (10) ◽  
pp. 1391-1402 ◽  
Author(s):  
EMİNE DENİZ ÇALIŞIR ◽  
ŞAKİR ERKOÇ
Keyword(s):  
Energy Level ◽  
Gas Phase ◽  
Ground State ◽  
Heat Of Formation ◽  
Tobacco Budworm ◽  
Vibrational Modes ◽  
Lumo Energy ◽  
Deciduous Fruit ◽  
Semi Empirical ◽  
Homo Energy Level

Cyfluthrin is a synthetic cyano-containing pyrethroid insecticide that has both contact and stomach poison action. It is a nonsystemic chemical used to control cutworms, ants, silverfish, cockroaches, mosquitoes, tobacco budworm and many others. Its primary agricultural uses have been for control of chewing and sucking insects on crops such as cotton, turf, ornamentals, hops, cereal, corn, deciduous fruit, peanuts, potatoes, and other vegetables. Cyfluthrin is also used in public health situations and for structural pest control. The structural, vibrational, electronic and QSAR properties of the cyfluthrin molecule in gas phase have been investigated theoretically by performing molecular mechanics method by using MM+ force field, and semi-empirical molecular orbital AM1 and PM3 calculations. The geometry of the molecule has been optimized, infrared spectrum (vibrational modes and intensities) and the electronic properties of the molecule have been calculated in its ground state. According to PM3 calculation, heat of formation of cyfluthrin molecule is about -48.58 kcal/mol (exothermic), which shows that this molecule thermodynamically be stable. The HOMO energy level for this molecule is found to be -9.701 eV and the LUMO energy level is -0.660 eV giving rise to a gap of 9.041 eV, which also indicates that cyfluthrin is thermodynamically stable.

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