Is a single conformer sufficient to describe the reorganization energy of amorphous organic transport materials?
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{
"updated": "2021-12-08T13:19:44.448616+00:00",
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"contributors": [
{
"givennames": "J. Terence",
"familyname": "Blaskovits",
"affiliations": [
"Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland."
],
"email": "jacob.blaskovits@epfl.ch"
},
{
"givennames": "Kun-Han",
"familyname": "Lin",
"affiliations": [
"Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland."
],
"email": "kun-han.lin@epfl.ch"
},
{
"givennames": "Raimon",
"familyname": "Fabregat",
"affiliations": [
"Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland."
],
"email": "raimon.fabregat@epfl.ch"
},
{
"givennames": "Iwona",
"familyname": "Swiderska",
"affiliations": [
"Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland."
],
"email": "iwona.swiderska@epfl.ch"
},
{
"givennames": "H\u00e9l\u00e8ne",
"familyname": "Wu",
"affiliations": [
"Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland."
],
"email": "helene.wu@epfl.ch"
},
{
"givennames": "Cl\u00e9mence",
"familyname": "Corminboeuf",
"affiliations": [
"Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland."
],
"email": "clemence.corminboeuf@epfl.ch"
}
],
"conceptrecid": "714",
"doi": "10.24435/materialscloud:te-6n",
"references": [
{
"url": "https://chemrxiv.org/articles/preprint/Is_a_Single_Conformer_Sufficient_to_Describe_the_Reorganization_Energy_of_Amorphous_Organic_Transport_Materials_/13604057",
"citation": "J. T. Blaskovits, K.-H. Lin, R. Fabregat, I. Swiderska, H. Wu, C. Corminboeuf: Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials? ChemRxiv preprint (2020).",
"comment": "Preprint where the data is discussed",
"type": "Preprint",
"doi": "10.26434/chemrxiv.13604057.v1"
},
{
"url": "https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c04067",
"citation": "J. T. Blaskovits, K.-H. Lin, R. Fabregat, I. Swiderska, H. Wu, and C. Corminboeuf, J. Phys. Chem. C 125, 17355\u201317362 (2021)",
"comment": "Paper where the data is discussed",
"type": "Journal reference",
"doi": "10.1021/acs.jpcc.1c04067"
}
],
"title": "Is a single conformer sufficient to describe the reorganization energy of amorphous organic transport materials?",
"publication_date": "Jan 25, 2021, 18:55:05",
"description": "The reorganization energy (\u03bb), which quantifies the structural rearrangement of a molecule when accommodating a charge, is a key parameter in the evaluation of charge mobility in molecular solids. However, it is unclear how \u03bb is influenced by conformational isomerism, which co-exist in amorphous solids. Here, we examine the conformational space of a family of model amorphous organic hole transport materials (HTMs), derived from triphenylamine in a core-arm template, and probe the effect of conformational complexity on \u03bb. We observe an extreme dependence of \u03bb on the conformer geometry of sterically congested HTMs, which to the best of our knowledge has not been described previously. These results serve as a cautionary tale that, while extracting the reorganization energy from a single molecular conformer optimized in the gas phase may be appropriate for rigid and sterically unencumbered structures, it is not for many state-of-the-art HTMs that contain multiple bulky substituents.",
"mcid": "2021.17",
"edited_by": 274,
"version": 1,
"is_last": true,
"owner": 274,
"license_addendum": null,
"keywords": [
"charge transport",
"reorganization energy",
"replica exchange molecular dynamics",
"amorphous materials",
"triphenylamine",
"EPFL",
"ERC"
],
"_oai": {
"id": "oai:materialscloud.org:715"
},
"license": "Creative Commons Attribution 4.0 International"
},
"revision": 9,
"created": "2021-01-18T17:00:43.008159+00:00"
}