Recommanded Product: 100-19-6. Zaini, MF; Razak, IA; Khairul, WM; Arshad, S in [Zaini, Muhamad Fikri; Razak, Ibrahim Abdul; Arshad, Suhana] USM, Sch Phys, Xray Crystallog Unit, George Town 11800, Malaysia; [Khairul, Wan Mohd] Univ Malaysia Terengganu, Sch Fundamental Sci, Kuala Terengganu 21030, Terengganu, Malaysia published Crystal structure and optical properties of fused-ring chalcone (E)-3-(anthracen-9-yl)-1-(4-nitrophenyl)prop-2-en-1-one in 2019.0, Cited 22.0. The Name is 1-(4-Nitrophenyl)ethanone. Through research, I have a further understanding and discovery of 100-19-6.
The title compound, C23H15NO3, adopts an s-cis conformation with respect to the ethylene C=C and carbonyl C=O double bonds in the enone unit. The molecule is significantly twisted with a dihedral angle of 48.63 (14)degrees between the anthracene ring system and the benzene ring. In the crystal, molecules are linked into inversion dimers with an R-2(2)(10) graph-set motif via pairs of C-H center dot center dot center dot O hydrogen bonds. The intermolecular interactions were analysed and quantified by Hirshfeld surface analysis. The molecular structure was optimized and a small HOMO-LUMO energy gap of 2.55 eV was obtained using the DFT method at the B3LYP/6-311 G++(d,p) level of theory. This value is in close agreement with the experimental value of 2.52 eV obtained from the UV-vis analysis. The crystal used was a two-component merohedral twin with a refined ratio of 0.1996 (16):0.8004 (16).
Recommanded Product: 100-19-6. Bye, fridends, I hope you can learn more about C8H7NO3, If you have any questions, you can browse other blog as well. See you lster.
Reference:
Benzodioxan,
,1,4-Benzodioxane | C8H8O2 – PubChem