- Tytuł:
- Identification of structural and spectral features of 2-amino 4-chlorobenzoic acid and 4-amino 2-chlorobenzoic acid: A comparative experimental and DFT study
- Autorzy:
-
Kaya Kinaytürk, N.
Oturak, H. - Powiązania:
- https://bibliotekanauki.pl/articles/1065713.pdf
- Data publikacji:
- 2016-07
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
31.15.E
33.20.Lg
33.20.Ea - Opis:
- The structure and spectroscopic data of the molecules in the ground state were calculated using density functional theory employing B3LYP/6-311++G(d,p) basis set. The dipol moment, linear polarizability and first hyperpolarizability values were also computed using the same basis set. A study on the electronic properties, such as HOMO-LUMO energies, were performed by time-dependent density functional theory approach. A detailed description of spectroscopic behaviour of compounds was given based on the comparison of experimental data and theoretical computations.
- Źródło:
-
Acta Physica Polonica A; 2016, 130, 1; 276-281
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł