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Theoretical and Experimental Studies of Molecular Geometry, Orbitals, and Vibrational Spectra of Bioactive 3,7-Dinitrodibenzobromolium Cation

✍ Scribed by Zhang, Xin Huai; Feng, Yuan Ping; Hou, Zi Jie

Book ID
126154371
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
77 KB
Volume
102
Category
Article
ISSN
1089-5639

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The comparative studies of the infrared and Raman spectra of fluoranthene and 3-nitrofluoranthene (3-NF) were made via both FT-IR and density functional theory calculation with a triple f Gaussian basis set (B3LYP/6-311 + G(d,p)). The scaled theoretical vibrational frequencies show good agreement to