- Tytuł:
- Microwave Synthesis, spectroscopic characterization and DFT investigation of 4-(4-(2-(4-substitutedphenyl)-4-oxothiazolidin-3-yl)benzyl)oxazolidin-2-one derivatives
- Autorzy:
-
Rosy, P. Jacquline
Kalyanasundaram, S.
Santhanalakshmi, K.
Muthukumar, S. - Powiązania:
- https://bibliotekanauki.pl/articles/1182446.pdf
- Data publikacji:
- 2017
- Wydawca:
- Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
- Tematy:
-
2-arylthiazolidine
FT-IR
HOMO–LUMO
hyperpolarizability - Opis:
- A series of some novel 4-(4-(2-(4-substitutedphenyl)-4-oxothiazolidin-3-yl)benzyl)oxazolidin-2-one (6-10) derivatives were designed and synthesized under microwave irradiation. The synthesized compound was purified by crystallization using ethanol. The structure of the synthesized compound was assigned on the basis of the spectral data. IR spectrum showed the expected absorption frequencies and signals of this compound. To identify the stable structure, conformational analysis was performed using B3LYP/6-31 G(d,p) level of calculation. For the stable conformer the bond parameters were calculated by the same basis set. Results obtained at this level of theory were used for a detailed interpretation of the FT-IR spectra. The energy gap of the molecule was found using HOMO and LUMO calculation. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculations. The optimized geometric parameters and the theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data and with the results found in the literature.
- Źródło:
-
World Scientific News; 2017, 69; 122-142
2392-2192 - Pojawia się w:
- World Scientific News
- Dostawca treści:
- Biblioteka Nauki
Artykuł