{"title":"作为电荷传输系统的 2,4-二溴-6-(1H-菲并[9,10-d]咪唑-2-基)苯酚的合成、晶体结构、光谱（红外光谱、核磁共振）和计算分析","authors":"Peter Solo, M. Arockia Doss","doi":"10.1007/s10870-024-01011-8","DOIUrl":null,"url":null,"abstract":"<div><p>A novel 2,4-dibromo-6-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol crystal has been reported and characterized by FT-IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR. Single crystal XRD studies reveals that the compound crystalizes into triclinic crystal system with P-1 space group, and crystallographic data has been deposited in the Cambridge crystallographic data center with CCDC Number: 2246180. Various computational analysis like, Hydrogen bond analysis, Molecular electrostatic potential analysis, Natural population analysis, hirshfeld surface, and Frontier molecular orbital analysis were performed to elucidate the structure of the crystal. Marcus-Hus semiclassical model for charge transfer in organic materials is applied for the calculation of charge transfer rate. The calculation of reorganization energy and coupling constant reveals that the compound could be investigated as hole transport material.</p><h3>Graphical Abstract</h3><p>Synthesis, characterization, and computational analysis of Imidazole-based Organic crystals as charge transport material.</p>\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"54 2","pages":"183 - 196"},"PeriodicalIF":0.4000,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis, Crystal Structure, Spectral (IR, NMR), and Computational Analysis of 2,4-Dibromo-6-(1H-Phenanthro[9,10-d]Imidazol-2-yl)Phenol as Charge-Transport System\",\"authors\":\"Peter Solo, M. Arockia Doss\",\"doi\":\"10.1007/s10870-024-01011-8\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>A novel 2,4-dibromo-6-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol crystal has been reported and characterized by FT-IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR. Single crystal XRD studies reveals that the compound crystalizes into triclinic crystal system with P-1 space group, and crystallographic data has been deposited in the Cambridge crystallographic data center with CCDC Number: 2246180. Various computational analysis like, Hydrogen bond analysis, Molecular electrostatic potential analysis, Natural population analysis, hirshfeld surface, and Frontier molecular orbital analysis were performed to elucidate the structure of the crystal. Marcus-Hus semiclassical model for charge transfer in organic materials is applied for the calculation of charge transfer rate. The calculation of reorganization energy and coupling constant reveals that the compound could be investigated as hole transport material.</p><h3>Graphical Abstract</h3><p>Synthesis, characterization, and computational analysis of Imidazole-based Organic crystals as charge transport material.</p>\\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>\",\"PeriodicalId\":615,\"journal\":{\"name\":\"Journal of Chemical Crystallography\",\"volume\":\"54 2\",\"pages\":\"183 - 196\"},\"PeriodicalIF\":0.4000,\"publicationDate\":\"2024-04-05\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Crystallography\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10870-024-01011-8\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Crystallography","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10870-024-01011-8","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
Synthesis, Crystal Structure, Spectral (IR, NMR), and Computational Analysis of 2,4-Dibromo-6-(1H-Phenanthro[9,10-d]Imidazol-2-yl)Phenol as Charge-Transport System
A novel 2,4-dibromo-6-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol crystal has been reported and characterized by FT-IR, 1H NMR, 13C NMR. Single crystal XRD studies reveals that the compound crystalizes into triclinic crystal system with P-1 space group, and crystallographic data has been deposited in the Cambridge crystallographic data center with CCDC Number: 2246180. Various computational analysis like, Hydrogen bond analysis, Molecular electrostatic potential analysis, Natural population analysis, hirshfeld surface, and Frontier molecular orbital analysis were performed to elucidate the structure of the crystal. Marcus-Hus semiclassical model for charge transfer in organic materials is applied for the calculation of charge transfer rate. The calculation of reorganization energy and coupling constant reveals that the compound could be investigated as hole transport material.
Graphical Abstract
Synthesis, characterization, and computational analysis of Imidazole-based Organic crystals as charge transport material.
期刊介绍：
Journal of Chemical Crystallography is an international and interdisciplinary publication dedicated to the rapid dissemination of research results in the general areas of crystallography and spectroscopy. Timely research reports detail topics in crystal chemistry and physics and their relation to problems of molecular structure; structural studies of solids, liquids, gases, and solutions involving spectroscopic, spectrometric, X-ray, and electron and neutron diffraction; and theoretical studies.
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