Theoretical Investigations on Molecular Packing Motifs and Charge Transport Properties of a Family of Trialkylsilylethynyl-Modified Pentacenes/Anthradithiophenes

2018 ◽  
Vol 122 (33) ◽  
pp. 18880-18894 ◽  
Author(s):  
Ning-Xi Zhang ◽  
Ai-Min Ren ◽  
Li-Fei Ji ◽  
Shou-Feng Zhang ◽  
Jing-Fu Guo
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Molecular Packing ◽  
Theoretical Investigations

scholarly journals Diindeno[1,2-b:2′,1′-n]perylene: a closed shell related Chichibabin's hydrocarbon, the synthesis, molecular packing, electronic and charge transport properties

2015 ◽  
Vol 6 (6) ◽  
pp. 3402-3409 ◽  
Author(s):  
Kamal Sbargoud ◽  
Masashi Mamada ◽  
Jérôme Marrot ◽  
Shizuo Tokito ◽  
Abderrahim Yassar ◽  
...  
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Closed Shell ◽  
Molecular Packing ◽  
Broad Absorption

A fixed Chichibabin's hydrocarbon CHI1 shows a closed shell configuration with a broad absorption from 400 up to 900 nm.

Theoretical investigations of the substituent effect on the electronic and charge transport properties of butterfly molecules

2019 ◽  
Vol 43 (31) ◽  
pp. 12440-12452
Author(s):  
Lijuan Wang ◽  
Jianhong Dai ◽  
Yan Song
Keyword(s):  
Charge Carrier ◽  
Charge Transport ◽  
Transport Properties ◽  
Substituent Effect ◽  
Carrier Mobility ◽  
Crystal Packing ◽  
Charge Carrier Mobility ◽  
Theoretical Investigations

Introducing different substituents into the pyrene core leads to different crystal packing motifs, and the charge carrier mobility can be effectively modulated by the introduction of electron-donating and electron-withdrawing groups.

Theoretical study on the charge transport properties of three series of dicyanomethylene quinoidal thiophene derivatives

2019 ◽  
Vol 21 (6) ◽  
pp. 3044-3058 ◽  
Author(s):  
Pan-Pan Lin ◽  
Shou-Feng Zhang ◽  
Ning-Xi Zhang ◽  
Jian-Xun Fan ◽  
Li-Fei Ji ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Transport ◽  
Transport Properties ◽  
Weak Interaction ◽  
Theoretical Study ◽  
Electron Injection ◽  
Terminal Group ◽  
Molecular Packing ◽  
Thiophene Derivatives

The effects of different connection modes on the electronic structure, electron injection ability, air stability and charge transport properties were researched. Further weak interaction was investigated to analyze the influence of terminal group and the different backbone on molecular packing.

THEORETICAL INVESTIGATIONS OF THE CHARGE TRANSFER PROPERTIES IN OLIGOTHIOPHENE DERIVATIVES

2012 ◽  
Vol 11 (03) ◽  
pp. 631-640 ◽  
Author(s):  
AHMAD IRFAN ◽  
ABDULLAH G. AL-SEHEMI ◽  
ABDULLAH M. ASIRI
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Chain Length ◽  
Energy Gap ◽  
Reorganization Energy ◽  
Theoretical Investigations ◽  
Reorganization Energies ◽  
Transfer Properties

The structures of 5,5′-bis(naphth-2-yl)- 2,2′-bithiophene (NaT2), 5,5″-bis(naphth-2-yl)-2,2′:5′,2′-terthiophene (NaT3), 5,5‴-bis(naphth-2-yl)-2,2′:5′,2″:5″,2‴-tetrathiophene (NaT4), 5,5″″-bis(naphth-2-yl)-2,2′:5′,2″:5″,2‴:5‴,2″″-quinquethiophene (NaT5) and 5,5′″″-bis(naphth-2-yl)-2,2′:5′,2″:5″,2‴:5‴,2″″:5″″,2′″″-sexithiophene (NaT6) have been optimized at PBE1PBE/6-31G* level of theory. By increasing the chain length (thiophene units) energy gap decreases. The hole reorganization energy also decreases from NaT2–NaT6 . We have observed that mobility of NaT5 and NaT6 can be enhanced by minimizing the polarization and relaxation. The end-capped naphthyl groups have been rotated from 0°–60° in the case study of NaT2 , it was found that hole reorganization energy increases with the increment in angle. Furthermore the charge transport properties of 5,5′-bis(thionaphth-2-yl)-2,2′-bithiophene (TNT2), 5,5″-bis(thionaphth-2-yl)-2,2′:5′,2″-terthiophene (TNT3), and 5,5‴-bis(thionaphth-2-yl)-2,2′:5′,2″:5″,2‴-quaterthiophene (TNT4) have been investigated at the same level of theory. It has been studied that cis isomers have higher hole reorganization energies as compared to trans ones thus these isomers would diminish the mobility.

scholarly journals Charge-transport properties of 4-(1,2,2-triphenylvinyl)aniline salicylaldehyde hydrazone: tight-packing induced molecular `hardening'

IUCrJ ◽  
2017 ◽  
Vol 4 (5) ◽  
pp. 695-699 ◽  
Author(s):  
Huipeng Ma ◽  
Shuo Chai ◽  
Dengyi Chen ◽  
Jin-Dou Huang
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Crystal Packing ◽  
Reorganization Energy ◽  
Polymeric Materials ◽  
Hole Mobility ◽  
Molecular Packing ◽  
Transport Parameters ◽  
Calculation Results ◽  
Hopping Models

Based on first-principles calculations, the relationship between molecular packing and charge-transport parameters has been investigated and analysed in detail. It is found that the crystal packing forces in the flexible organic molecule 4-(1,2,2-triphenylvinyl)aniline salicylaldehyde hydrazone (A) can apparently overcome the dynamic intramolecular rotations and the intramolecular steric repulsion, effectively enhancing the molecular rigidity and decreasing the internal reorganization energy. The conducting properties ofAhave also been simulated within the framework of hopping models, and the calculation results show that the intrinsic electron mobility inAis much higher than the corresponding intrinsic hole mobility. These theoretical investigations provide guidance for the efficient and targeted control of the molecular packing and charge-transport properties of organic small-molecule semiconductors and conjugated polymeric materials.

Theoretical investigations into the charge transfer properties of thiophene α-substituted naphthodithiophene diimides: excellent n-channel and ambipolar organic semiconductors

2017 ◽  
Vol 19 (21) ◽  
pp. 13978-13993 ◽  
Author(s):  
Li-Fei Ji ◽  
Jian-Xun Fan ◽  
Shou-Feng Zhang ◽  
Ai-Min Ren
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Organic Semiconductors ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Theoretical Investigations ◽  
Transfer Properties

The effects of substituents at the thiophene α-position of NDTI on the electronic structures, stability, molecular packing and the charge transport properties were investigated using quantum chemical methods.

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