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Mol-ecular structure, DFT studies and Hirshfeld analysis of anthracenyl chalcone derivatives.

ABSTRACT: The mol-ecular and crystal structure of two new chalcone derivatives, (E)-1-(anthracen-9-yl)-3-[4-(piperidin-1-yl)phen-yl]prop-2-en-1-one, C28H25NO, (I), and (E)-1-(anthracen-9-yl)-3-[4-(di-phenyl-amino)-phen-yl]prop-2-en-1-one, C35H25NO, (II), with the fused-ring system at the same position are described. In the crystals of (I) and (II), the mol-ecules are linked via C-H?O hydrogen bonds into inversion dimers, forming R22(22) and R22(14) ring motifs, respectively. Weak inter-molecular C-H?? inter-actions further help to stabilize the crystal structure, forming a two-dimensional architecture. The mol-ecular structures are optimized using density functional theory (DFT) at B3LYP/6-311?G++(d,p) level and compared with the experimental results. The smallest HOMO-LUMO energy gaps of (I) (exp?. 2.76?eV and DFT 3.40?eV) and (II) (exp?. 2.70?eV and DFT 3.28?eV) indicates the suitability of these crystals in optoelectronic applications. All inter-molecular contacts and weaker contributions involved in the supra-molecular stabilization are investigated using Hirshfeld surface analysis. The mol-ecular electrostatic potential (MEP) further identifies the positive, negative and neutral electrostatic potential regions of the mol-ecules.

PROVIDER: S-EPMC6002829 | BioStudies | 2018-01-01T00:00:00Z

REPOSITORIES: biostudies

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