X-ray, Hirshfeld surface analysis, spectroscopic and DFT studies of PAHs: fluoranthene and acenaphthene

Wioleta Śmiszek-Lindert, Anna Michta, Aleksandra Tyl, Grzegorz Małecki, Elżbieta Chełmecka, Sławomir Maślanka

Abstract


The X-ray structure, theoretical calculation, Hirshfeld surfaces analysis, IR and Raman spectra of fluoranthene and acenaphthene were reported. The acenaphthene crystallizes in the orthorhombic crystal system and space group P21ma, with crystal parameters a = 7.2053 (9) Å, b = 13.9800 (15) Å, c = 8.2638 (8) Å, Z = 4 and V = 2135.5 (4) Å3. In turn, the grown crystals of fluoranthene are in monoclinic system with space group P21/n. The unit cell parameters are a = 18.349 (2) Å, b = 6.2273 (5) Å, c = 19.861 (2) Å, β = 109.787 (13)°, Z = 8 and unit cell volume is 832.41 (16) Å3. The structure was solved by direct methods and refined by full-matrix least squares based on F2 with weight w=1/[σ2(F02)+(0.0702P)2+0.5131P] where P=(F02+2Fc2)/3 and w=1/[σ2(F02)+(0.0589P)2] where P = (F02 +2Fc2)/3 for fluoranthene and acenaphthene respectively. Theoretical calculations of the title compounds isolated molecule have been carried out using DFT at the B3LYP level. The intermolecular interactions in the crystal structure, for both the title PAHs, were analyzed using Hirshfeld surfaces computational method.


Keywords


crystal structure; IR spectroscopy; Raman; density functional theory (DFT) calculation; Hirshfeld surfaces



DOI: https://doi.org/10.2298/JSC150304060S

Copyright (c) 2015 Journal of the Serbian Chemical Society - J. Serb. Chem. Soc.

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