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DFT studies of the structure and vibrational spectra of NH tautomers of trans -N,N'-bis-salicylidene-1',2'-cyclohexanediamines.
Autorzy
Rok wydania
2009
Czasopismo
Numer woluminu
42
Strony
246-257
DOI
10.1080/00387010902896879
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The structure and vibrational spectra of the tautomeric NH formoftrans-N,N0-bis-(R-salicylidene)-cyclohexanediamines (R¼H, 5-NO2, 4,6-OCH3, 3,5-Cl) and their analogues deuterated in the NH and CH iminegroups were calculated using the DFT method at the 6-31Glevel. Thecomplicated nature of the normal modes was shown. The influence ofthe substituents on the hydrogen bond strength and nonequivalence ofthe two hydrogen bonds present in Schiff base molecules are discussed.
Słowa kluczowe
Schiff bases, Tautomerism, theoretical vibrational spectra
Adres publiczny
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