Theoretical study of molecular structures, vibrational and NMR spectra on azobenzene derivatives
INDIAN JOURNAL OF PHYSICS, cilt.88, sa.2, ss.119-127, 2014 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 88 Sayı: 2
- Basım Tarihi: 2014
- Doi Numarası: 10.1007/s12648-013-0398-x
- Dergi Adı: INDIAN JOURNAL OF PHYSICS
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.119-127
- Süleyman Demirel Üniversitesi Adresli: Evet
Özet
In this study, we have calculated the most stable tautomeric forms and their ground state conformers of 2,4-dihydroxyazobenzene and 2,4-dihydroxy-6-methyl-4'-nitroazobenzene molecules. Calculations show that the most preferential tautomeric forms of these molecules are azo form for 2,4-dihydroxyazobenzene and hydrazo form for 2,4-dihydroxy-6-methyl-4'-nitroazobenzene. Vibrational frequencies, H-1 and C-13 NMR shifts of ground state conformers of stable tautomeric forms of the molecules have been calculated by using density functional theory-B3LYP method with 6-311G(d,p) basis set. All assignments of theoretical frequencies have been performed by potential energy distribution analysis. Calculated spectral results are in a good agreement with the corresponding experimental data.