Dibenzofluorene derivative for nonlinear optics and solar cells applications

Autor:	Andrii I. Kysil, Igor V. Levkov, Svitlana V. Shishkina, Zoia Voitenko, Amine El Haimeur, Irina S. Konovalova, Oleksandra Bugera, Eduardo Blanco, H. Bakkali, Tetyana Yegorova
Rok vydání:	2021
Předmět:	chemistry.chemical_compound Work (thermodynamics) Materials science Uv spectra chemistry Zwitterion Nonlinear optics General Materials Science Density functional theory General Chemistry Condensed Matter Physics Molecular physics Derivative (chemistry)
Zdroj:	Molecular Crystals and Liquid Crystals. 716:94-102
ISSN:	1563-5287 1542-1406
DOI:	10.1080/15421406.2020.1859699
Popis:	In this work, we have studied the dibenzofluorene derivative belonging to the KuQuinones family. We have investigated the structural, morphological and optical properties of this derivative, which is part of the new sub-class of dibenzofluorenes, due to its existence as a zwitterion, in contrast to other KuQuinones. The optimization of the dibenzofluorene derivative was performed using density functional theory (DFT) by the M06-2X/cc-pVTZ + PCM (CH3CN) method. The UV spectra were calculated using CAM-B3LYP/cc-pVTZ and W97X/cc-pVTZ + PCM (CH3CN) methods. Our theoretical results confirm and explain the obtained experimental data.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::09435a9f8b9b2c6651ec55491f2a21b6 https://doi.org/10.1080/15421406.2020.1859699 Zobrazit plný text záznamu