Theoretical and Experimental Study of the Vibrational Spectra of 3,6-Diphenyl-1,2,4,5-Tetroxane
Science Direct Working Paper No S1574-0331(04)70338-0
9 Pages Posted: 31 May 2017 Last revised: 16 Dec 2017
Date Written: September 2000
We perform a theoretical and experimental study of the vibrational spectrum of the title compound in order to present its molecular characterization and to ascertain the main electronic influences on its energetic stability. Two semiempirical procedures are employed (AM1 and PM3) together with a Density Functional Theory method (B3LYP) and an technique at the 6-31G(dp) basis set level.
Keywords: 3,6-diphenyl-1,2,4,5-tetroxane, Vibrational spectra, Theoretical AM1, PM3, B3LYP and methods
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