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Analysis of Vibrational Spectra of Pyridoxazinone Based on Density Functional Theory Calculations

✍ Scribed by Ramasamy, R.


Book ID
121624240
Publisher
Springer US
Year
2013
Tongue
English
Weight
484 KB
Volume
80
Category
Article
ISSN
0021-9037

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## Abstract The conformational behavior and structural stability of 2‐fluoro‐6‐nitrotoluene (FNT) were investigated by utilizing density functional theory (DFT) with the standard B3LYP/6‐311 + G\*\* method and basis set combinations. The vibrational wavenumbers of FNT were computed at DFT levels an