通过系统比较 TDDFT 与实验光谱,校准有机分子的若干第一激发态特性。

IF 5.7 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Xia Wu, Xiaoyu Xie, Alessandro Troisi
{"title":"通过系统比较 TDDFT 与实验光谱,校准有机分子的若干第一激发态特性。","authors":"Xia Wu, Xiaoyu Xie, Alessandro Troisi","doi":"10.1039/d4tc03511a","DOIUrl":null,"url":null,"abstract":"<p><p>Time-dependent density functional theory (TDDFT) is a powerful computational tool for investigating excitation properties in organic electronics, and it holds significant potential for high-throughput virtual screening (HTVS) in this field. While most benchmarks focus on excitation energies, less attention has been paid to evaluating the accuracy of computed oscillator strengths and exciton reorganization energies against experimental data. In this work, we provide a systematic approach to evaluate in parallel the accuracy of these three quantities on the basis of a suitable fitting of the experimental absorption spectra of 71 molecules in solution. After considering 18 computational methodologies, the results from the M06-2X/def2-TZVP/PCM method demonstrate the strongest correlation with experimental data across the desired properties. For HTVS, the M06-2X/6-31G(d)/PCM method appears to be a particularly convenient choice among all methodologies due to its balance of computational efficiency and accuracy. Our results provide an additional benchmark needed before employing TDDFT methods for the discovery and design of organic electronic molecules.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":null,"pages":null},"PeriodicalIF":5.7000,"publicationDate":"2024-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11492815/pdf/","citationCount":"0","resultStr":"{\"title\":\"Calibration of several first excited state properties for organic molecules through systematic comparison of TDDFT with experimental spectra.\",\"authors\":\"Xia Wu, Xiaoyu Xie, Alessandro Troisi\",\"doi\":\"10.1039/d4tc03511a\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Time-dependent density functional theory (TDDFT) is a powerful computational tool for investigating excitation properties in organic electronics, and it holds significant potential for high-throughput virtual screening (HTVS) in this field. While most benchmarks focus on excitation energies, less attention has been paid to evaluating the accuracy of computed oscillator strengths and exciton reorganization energies against experimental data. In this work, we provide a systematic approach to evaluate in parallel the accuracy of these three quantities on the basis of a suitable fitting of the experimental absorption spectra of 71 molecules in solution. After considering 18 computational methodologies, the results from the M06-2X/def2-TZVP/PCM method demonstrate the strongest correlation with experimental data across the desired properties. For HTVS, the M06-2X/6-31G(d)/PCM method appears to be a particularly convenient choice among all methodologies due to its balance of computational efficiency and accuracy. Our results provide an additional benchmark needed before employing TDDFT methods for the discovery and design of organic electronic molecules.</p>\",\"PeriodicalId\":84,\"journal\":{\"name\":\"Journal of Materials Chemistry C\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":5.7000,\"publicationDate\":\"2024-10-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11492815/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Materials Chemistry C\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://doi.org/10.1039/d4tc03511a\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Materials Chemistry C","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1039/d4tc03511a","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

时变密度泛函理论(TDDFT)是研究有机电子学激发特性的强大计算工具,在该领域的高通量虚拟筛选(HTVS)中具有巨大潜力。虽然大多数基准都侧重于激发能量,但人们较少关注根据实验数据评估计算振荡器强度和激子重组能量的准确性。在这项工作中,我们提供了一种系统方法,在对 71 个分子在溶液中的实验吸收光谱进行适当拟合的基础上,并行评估这三个量的准确性。在考虑了 18 种计算方法后,M06-2X/def2-TZVP/PCM 方法得出的结果显示,在所需的各种特性中,与实验数据的相关性最强。对于 HTVS,M06-2X/6-31G(d)/PCM 方法由于兼顾了计算效率和准确性,似乎是所有方法中特别方便的选择。我们的研究结果为采用 TDDFT 方法发现和设计有机电子分子提供了一个额外的基准。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Calibration of several first excited state properties for organic molecules through systematic comparison of TDDFT with experimental spectra.

Time-dependent density functional theory (TDDFT) is a powerful computational tool for investigating excitation properties in organic electronics, and it holds significant potential for high-throughput virtual screening (HTVS) in this field. While most benchmarks focus on excitation energies, less attention has been paid to evaluating the accuracy of computed oscillator strengths and exciton reorganization energies against experimental data. In this work, we provide a systematic approach to evaluate in parallel the accuracy of these three quantities on the basis of a suitable fitting of the experimental absorption spectra of 71 molecules in solution. After considering 18 computational methodologies, the results from the M06-2X/def2-TZVP/PCM method demonstrate the strongest correlation with experimental data across the desired properties. For HTVS, the M06-2X/6-31G(d)/PCM method appears to be a particularly convenient choice among all methodologies due to its balance of computational efficiency and accuracy. Our results provide an additional benchmark needed before employing TDDFT methods for the discovery and design of organic electronic molecules.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Journal of Materials Chemistry C
Journal of Materials Chemistry C MATERIALS SCIENCE, MULTIDISCIPLINARY-PHYSICS, APPLIED
CiteScore
10.80
自引率
6.20%
发文量
1468
期刊介绍: The Journal of Materials Chemistry is divided into three distinct sections, A, B, and C, each catering to specific applications of the materials under study: Journal of Materials Chemistry A focuses primarily on materials intended for applications in energy and sustainability. Journal of Materials Chemistry B specializes in materials designed for applications in biology and medicine. Journal of Materials Chemistry C is dedicated to materials suitable for applications in optical, magnetic, and electronic devices. Example topic areas within the scope of Journal of Materials Chemistry C are listed below. This list is neither exhaustive nor exclusive. Bioelectronics Conductors Detectors Dielectrics Displays Ferroelectrics Lasers LEDs Lighting Liquid crystals Memory Metamaterials Multiferroics Photonics Photovoltaics Semiconductors Sensors Single molecule conductors Spintronics Superconductors Thermoelectrics Topological insulators Transistors
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信