Charge-transport properties of 4-(1,2,2-triphenylvinyl)aniline salicylaldehyde hydrazone: tight-packing induced molecular `hardening'
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)...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2017-09-01
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| Series: | IUCrJ |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2052252517010685 |
| _version_ | 1819294900286390272 |
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| author | Huipeng Ma Shuo Chai Dengyi Chen Jin-Dou Huang |
| author_facet | Huipeng Ma Shuo Chai Dengyi Chen Jin-Dou Huang |
| author_sort | Huipeng Ma |
| collection | DOAJ |
| description | 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 of A have also been simulated within the framework of hopping models, and the calculation results show that the intrinsic electron mobility in A is 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. |
| first_indexed | 2024-12-24T04:33:40Z |
| format | Article |
| id | doaj.art-d5265a947e224ee883dda30b25f7362e |
| institution | Directory Open Access Journal |
| issn | 2052-2525 |
| language | English |
| last_indexed | 2024-12-24T04:33:40Z |
| publishDate | 2017-09-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | IUCrJ |
| spelling | doaj.art-d5265a947e224ee883dda30b25f7362e2022-12-21T17:15:19ZengInternational Union of CrystallographyIUCrJ2052-25252017-09-014569569910.1107/S2052252517010685lt5007Charge-transport properties of 4-(1,2,2-triphenylvinyl)aniline salicylaldehyde hydrazone: tight-packing induced molecular `hardening'Huipeng Ma0Shuo Chai1Dengyi Chen2Jin-Dou Huang3College of Medical Laboratory Science, Dalian Medical University, Dalian 116044, People's Republic of ChinaSchool of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024, People's Republic of ChinaCollege of Medical Laboratory Science, Dalian Medical University, Dalian 116044, People's Republic of ChinaKey Laboratory of New Energy and Rare Earth Resource Utilization of State Ethnic Affairs Commission, School of Physics and Materials Engineering, Dalian Nationalities University, Dalian 116600, People's Republic of ChinaBased 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 of A have also been simulated within the framework of hopping models, and the calculation results show that the intrinsic electron mobility in A is 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.http://scripts.iucr.org/cgi-bin/paper?S2052252517010685mobilityreorganization energypacking forcesrigidityflexible moleculescharge-transport properties |
| spellingShingle | Huipeng Ma Shuo Chai Dengyi Chen Jin-Dou Huang Charge-transport properties of 4-(1,2,2-triphenylvinyl)aniline salicylaldehyde hydrazone: tight-packing induced molecular `hardening' IUCrJ mobility reorganization energy packing forces rigidity flexible molecules charge-transport properties |
| title | Charge-transport properties of 4-(1,2,2-triphenylvinyl)aniline salicylaldehyde hydrazone: tight-packing induced molecular `hardening' |
| title_full | Charge-transport properties of 4-(1,2,2-triphenylvinyl)aniline salicylaldehyde hydrazone: tight-packing induced molecular `hardening' |
| title_fullStr | Charge-transport properties of 4-(1,2,2-triphenylvinyl)aniline salicylaldehyde hydrazone: tight-packing induced molecular `hardening' |
| title_full_unstemmed | Charge-transport properties of 4-(1,2,2-triphenylvinyl)aniline salicylaldehyde hydrazone: tight-packing induced molecular `hardening' |
| title_short | Charge-transport properties of 4-(1,2,2-triphenylvinyl)aniline salicylaldehyde hydrazone: tight-packing induced molecular `hardening' |
| title_sort | charge transport properties of 4 1 2 2 triphenylvinyl aniline salicylaldehyde hydrazone tight packing induced molecular hardening |
| topic | mobility reorganization energy packing forces rigidity flexible molecules charge-transport properties |
| url | http://scripts.iucr.org/cgi-bin/paper?S2052252517010685 |
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