Impact of morphology, side-chains, and crystallinity on charge-transport properties of π-extended double helicenes

2019 ◽  
Vol 21 (2) ◽  
pp. 901-914 ◽  
Author(s):  
Ilhan Yavuz ◽  
Janice B. Lin ◽  
K. N. Houk
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Crystal Packing ◽  
Computational Study ◽  
Side Chain ◽  
Side Chains

We report a computational study on the effect of side-chain substitution, heteroaromatic substitution and unique crystal packing on the charge transport and mobility of three double helicene molecules.

Charge transport properties of open-shell graphene fragments: a computational study of the phenalenyl tilings

2021 ◽  
Author(s):  
Wei-Chih Chen ◽  
Ito Chao
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Computational Study ◽  
Design Strategy ◽  
Open Shell

The skeleton of the phenalenyl radical was extended to explore charge-transporting materials. MO-based design strategy successfully leads to graphene-like radicals superior to the phenalenyl radical with different sizes and shapes.

Fine-Tuning of Crystal Packing and Charge Transport Properties of BDOPV Derivatives through Fluorine Substitution

2015 ◽  
Vol 137 (50) ◽  
pp. 15947-15956 ◽  
Author(s):  
Jin-Hu Dou ◽  
Yu-Qing Zheng ◽  
Ze-Fan Yao ◽  
Zhi-Ao Yu ◽  
Ting Lei ◽  
...  
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Crystal Packing ◽  
Fine Tuning ◽  
Fluorine Substitution

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.

The effect of hexyl side chains on molecular conformations, crystal packing, and charge transport of oligothiophenes

2017 ◽  
Vol 5 (3) ◽  
pp. 582-588 ◽  
Author(s):  
Benjamin P. Cherniawski ◽  
Steven A. Lopez ◽  
Edmund K. Burnett ◽  
Ilhan Yavuz ◽  
Lei Zhang ◽  
...  
Keyword(s):  
Charge Transport ◽  
Crystal Packing ◽  
Substituent Effects ◽  
Side Chains ◽  
Molecular Conformations ◽  
Conformational Preferences

We report substituent effects on conformational preferences and hole mobilities of 2,5-bis-(thiophen-2-yl) thieno[3,2-b]thiophenes (BTTT) monomer and dimer, and hexyl derivatives.

scholarly journals Crystallization of dienelactone hydrolase in two space groups: structural changes caused by crystal packing

2014 ◽  
Vol 70 (7) ◽  
pp. 884-889 ◽  
Author(s):  
Joanne L. Porter ◽  
Paul D. Carr ◽  
Charles A. Collyer ◽  
David L. Ollis
Keyword(s):  
Structural Changes ◽  
Crystal Packing ◽  
Side Chain ◽  
Side Chains ◽  
Citrate Buffer ◽  
Space Group ◽  
Space Groups ◽  
Crystal Contacts ◽  
Dienelactone Hydrolase ◽  
Substrate Inhibitor

Dienelactone hydrolase (DLH) is a monomeric protein with a simple α/β-hydrolase fold structure. It readily crystallizes in space groupP212121from either a phosphate or ammonium sulfate precipitation buffer. Here, the structure of DLH at 1.85 Å resolution crystallized in space groupC2 with two molecules in the asymmetric unit is reported. When crystallized in space groupP212121DLH has either phosphates or sulfates bound to the protein in crucial locations, one of which is located in the active site, preventing substrate/inhibitor binding. Another is located on the surface of the enzyme coordinated by side chains from two different molecules. Crystallization in space groupC2 from a sodium citrate buffer results in new crystallographic protein–protein interfaces. The protein backbone is highly similar, but new crystal contacts cause changes in side-chain orientations and in loop positioning. In regions not involved in crystal contacts, there is little change in backbone or side-chain configuration. The flexibility of surface loops and the adaptability of side chains are important factors enabling DLH to adapt and form different crystal lattices.

Charge Transport Properties of Hexabenzocoronene Nanotubes by Field Effect: Influence of the Oligoether Side Chains on the Mobility

2009 ◽  
Vol 38 (9) ◽  
pp. 888-889 ◽  
Author(s):  
Yohei Yamamoto ◽  
Wusong Jin ◽  
Takanori Fukushima ◽  
Takeo Minari ◽  
Kazuhito Tsukagoshi ◽  
...  
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Field Effect ◽  
Side Chains
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