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Hydrogen-bonded complexes of sulfonamides and thioamides with DMF: FT-IR and DFT study, NBO analysis

โœ Scribed by Shainyan, B. A.; Chipanina, N. N.; Oznobikhina, L. P.; Chernysheva, G. N.; Rozentsveig, I. B.


Book ID
120201913
Publisher
John Wiley and Sons
Year
2013
Tongue
English
Weight
890 KB
Volume
26
Category
Article
ISSN
0894-3230

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The combined experimental and theoretical study on molecular vibrations of isoniazid (INH) were reported by using density functional (DFT) method to determine the geometric and vibrational characteristics of INH with the B3LYP/6-31++G(d,p) basis set. Anharmonic corrections to the wavenumbers were do