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Theoretical study of structure, vibrational and electronic spectra of isomers of methyl-3-methoxy-2-propenoate

โœ Scribed by Virdi, Ajit ;Gupta, V. ;Sharma, Archna


Book ID
111487735
Publisher
Walter de Gruyter GmbH
Year
2004
Tongue
English
Weight
532 KB
Volume
2
Category
Article
ISSN
2391-5420

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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