- Tytuł:
- Structural and Spectroscopic Characterization of 1-(5-Bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one: An Analysis of Electronic and NLO Properties
- Autorzy:
-
Tamer, Ö.
Avcı, D.
Atalay, Y. - Powiązania:
- https://bibliotekanauki.pl/articles/1204951.pdf
- Data publikacji:
- 2014-08
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
31.15.E-
33.20.Ea
33.20.Lg
42.65.-k
67.80.Jd - Opis:
- The molecular structure of 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one with $C_{13}H_8BrNO_3S$ empirical formula was simulated using B3LYP and CAM-B3LYP levels of density functional theory. After BTNP was optimized on the ground state, its characterization was enhanced via IR, NMR and UV-vis spectroscopies. Conformational analysis was performed based on B3LYP level so as to find the stable conformers of BTNP. Electronic transitions were calculated, and the important contributions from the molecular orbitals to the electronic transitions were investigated. HOMO and LUMO energies were calculated, and obtained energies displayed that charge transfer occurs in BTNP. It was displayed that BTNP is an efficient NLO material due to the coplanar of phenyl-nitro group and carbonyl group. NBO analysis also proved that charge transfer, conjugative interactions and intramolecular hydrogen bonding interactions occur through BTNP.
- Źródło:
-
Acta Physica Polonica A; 2014, 126, 3; 679-687
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł