Recently I am researching about PHYSICAL-PROPERTIES, Saw an article supported by the Fundamental Research Grant Scheme (FRGS) [203.PFIZIK.6711606]; Research University Grant (RUI) [1001.PFIZIK.8011081]. Published in INT UNION CRYSTALLOGRAPHY in CHESTER ,Authors: Zaini, MF; Razak, IA; Khairul, WM; Arshad, S. The CAS is 100-19-6. Through research, I have a further understanding and discovery of 1-(4-Nitrophenyl)ethanone. SDS of cas: 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).
Welcome to talk about 100-19-6, If you have any questions, you can contact Zaini, MF; Razak, IA; Khairul, WM; Arshad, S or send Email.. SDS of cas: 100-19-6
Reference:
Benzodioxan,
,1,4-Benzodioxane | C8H8O2 – PubChem