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Impact of alkyl chain branching positions on molecular packing and electron transport of dimeric perylenediimide derivatives
摘要： Side chains play a critical role in tuning intermolecular interaction and charge transport in organic semiconductors. Here, we have systematically investigated the impact of branching positions of the alkyl side chains on the molecular packing and electron transport properties of a series of bay-linked dimeric perylenediimide (PDI) derivatives by atomistic molecular dynamics simulations in combination with charge transfer rate theory and kinetic Monte Carlo simulations. The results show that despite of different branching positions of the alkyl chains, π –π stacking is effectively inhibited for all the dimeric PDI derivatives. As the branching position moves away from the PDI backbone, the appearance of the alkyl atoms around the PDI backbone will first decrease and then increase. Correspondingly, the short contacts between the PDI moieties are first enhanced and then reduced. In particular, when the branching position is at the third carbon atom, the intermolecular connectivity becomes the most effective and the electron mobility is significantly increased by 2 times.
关键词： Electron mobility,Branching position,Perylenediimide,Molecular packing
更新于2025-09-10 09:29:36
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Investigation of hydrogen-bonding mediated molecular packing of diketopyrrolopyrrole based donor-acceptor oligomers in the solid state
摘要： Two diketopyrrolopyrrole (DPP)-based Donor-Acceptor oligomers with thermal labile 2-methylhexyl-2-oxylcarbonyl (mHoc) groups, mHocPBT and mHocTBT, were synthesized and characterized to study the hydrogen-bonding mediated molecular packing in solid state. The soluble oligomers can be converted to strong intermolecular hydrogen-bonded and pigment-like materials HPBT and HTBT by annealing the casted solid film at a temperature between 180 and 200 °C. The formation of intermolecular hydrogen bonding significantly altered the conformation of the molecules, molecular packing structure and related optical properties of the oligomers, with HPBT molecule exhibiting bathochromic shift and HTBT molecule exhibiting hypsochromic shift on UV/Vis spectra. Spin-casted mHocTBT and HTBT films also exhibited interesting morphology and charge transport properties. Even though the single mHocTBT oligomer molecule has a better coplanar molecular conformation as compared with that of HTBT, an enhanced π-π stacking structure and larger crystal grain size rendered HTBT film better charge transport performance.
关键词： Molecular Packing,Conjugated Molecules,Hydrogen Bond
更新于2025-09-10 09:29:36