Formula: C13H10O. Authors Juneau, A; Frenette, M in AMER CHEMICAL SOC published article about in [Juneau, Antoine; Frenette, Mathieu] Univ Quebec Montreal, Dept Chim, Montreal, PQ H3C 3P8, Canada in 2021.0, Cited 21.0. The Name is Benzophenone. Through research, I have a further understanding and discovery of 119-61-9
We report detailed Rainan spectra for the neutral and radical anion forms of benzophenone, fluorenone, 2,2′-bipyridyl, 4,4′-di-tert-butyl-2,2′-dipyridyl, and anthracene. Density functional theory (DFT) predictions for the Raman spectra of these molecules give additional insight into the assignment of each vibrational mode. While the use of DFT has been problematic in quantifying the thermochemistry of highly delocalized radicals, we find that DFT-predicted spectra using the popular B3LYP functional are in excellent agreement with the observed Raman spectra. In the case of the two bipyridyl compounds, the Raman spectra allowed us to conclude that the cis form of the radical anion complexed to a sodium cation was the preferred configuration. Benzophenone and fluorenone radical anions gave a significantly weakened C=O bond stretching vibrational frequency as expected from the population of an antibonding pi* orbital. For benzophenone, the C=O vibration dropped from 1659 to 1403 cm(-1) upon reduction. Similarly, fluorenone showed a C=O vibration observed at 1719 cm(-1) for the neutral form that decreased to 1522 cm(-1) for the radical anion. The structurally rigid anthracene showed relatively smaller Raman band shifts upon single-electron reduction as the pi* orbital is more equally delocalized on the entire structure. In total, we correlated 65 DFT-predicted vibrational modes for the neutral molecules with an overall error of 7.1 cm(-1) (root-mean-square errors (RMSEs)) and 67 DFT-predicted vibrational modes for radical anions with an overall error of 9.9 cm(-1). These comparisons between theory and experiment are another example to demonstrate the power of DFT in predicting the identity and geometry of molecules using Raman spectroscopy.
Formula: C13H10O. Bye, fridends, I hope you can learn more about C13H10O, If you have any questions, you can browse other blog as well. See you lster.
Reference:
Thiomorpholine – Wikipedia,
,Thiomorpholine | C4H9NS – PubChem