Crystal structure, photophysical properties, and DFT calculations of a boron difluoride curcumin complex
Author:
Guo Hui1, Li Ziyong1, Yang Xiao-Gang1
Affiliation:
1. College of Chemistry and Chemical Engineering, College of Food and Drug, Luoyang Normal University, Henan Key Laboratory of Function-Oriented Porous Materials , Luoyang , Henan Province , 471934 , P. R. China
Abstract
Abstract
The crystal structure of a curcumin-BF2 complex has been successfully refined from single-crystal X-ray diffraction data of crystals with one molecule of co-crystallized dichloromethane. The complex has a nearly coplanar structure. The molecules form a mesh structure by intermolecular multiple hydrogen bonds, as well as weak hydrogen bonds with CH2Cl2 molecules. An investigation of the photo-physical properties has indicated that the curcumin-BF2 complex possesses a wide absorption band and an intense red emission in the solid state due to a strong electron-withdrawing effect of the BF2 groups. DFT calculations of a single molecule verify the relationships between the photo-physical properties and its intrinsic electronic features, but neglect the role of hydrogen bonding.
Publisher
Walter de Gruyter GmbH
Subject
General Chemistry
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