A theoretical study on tautomeric structures of 4'-nitroazobenzene-2,4-diol and 4-methyl-4'-nitroazobenzene-2,6-diol compounds
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Tarih
2014
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Maik Nauka/Interperiodica/Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The goal of this study is to determine the most stable tautomeric forms, and their ground state conformers of 4'-nitroazobenzene-2,4-diol and 4-methyl-4'-nitroazobenzene-2,6-diol compounds. The calculations have shown that the most stable tautomeric forms of the compounds are hydrazo form for 4'-nitroazobenzene-2,4-diol and azo form for 4-methyl-4'-nitroazobenzene-2,6-diol. Besides, the vibrational frequencies, H-1 and C-13 NMR shifts, frontier molecular orbital's energies for the tautomeric forms of the compounds calculated by using density functional theory-B3LYP method with 6-311G(d) basis set were interpreted. All the assignments of the theoretical frequencies were identified by potential energy distribution (PED) analysis. Generally, theoretical spectral results were seen to be in a good agreement with the corresponding experimental data.
Açıklama
Anahtar Kelimeler
4 '-nitroazobenzene-2,4-diol,4-methyl-4 '-nitroazobenzene-2,6-diol, IR spectra, NMR spectra, density functional theory (DFT)
Kaynak
Russian Journal of Physical Chemistry A
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
88
Sayı
7
