Makale detayı · 2015
Halogen and solvent effects on the conformational vibrational and electronic properties of 1 4 diformylpiperazine A combined experimental and DFT study
Journal of Theoretical and Computational Chemistry
- Yıl
- 2015
- ISSN
0219-6336- Tür
- article
Veri kaynağı ayrımı
- YÖKSİS YÖKSİS makale kaydı
- OpenAlex OpenAlex zenginleştirmesi (özet, atıf, konular)
Özet
İngilizce (OpenAlex)
The molecular structure and properties of 1,4-diformylpiperazine (1,4-dfp, C6H[Formula: see text]N2O2) were investigated by Fourier transform infrared (FT-IR) spectroscopy, Raman spectroscopy and density functional theory (DFT). The Becke-3-Lee–Yang–Parr (B3LYP) functional was used with the 6-31[Formula: see text]G(d,p) basis set. Total energy distribution (TED) analysis of normal modes was performed to identify characteristic frequencies by the scaled quantum mechanical (SQM) method. Halogeno-analogs of 1,4-dfp were studied to understand the halogen effect. Computations were focused on five conformational isomers of the compounds in the gas phase and in solutions. The computed and experimental frequencies of the C[Formula: see text]O stretching vibration of 1,4-dfp were correlated with the empirical solvent parameters such as the Kirkwood–Bauer–Magat (KBM) equation, the solvent acceptor number (AN), Swain parameters and linear solvation energy relationships (LSER). The electronic properties of the compounds were also examined. The findings from the present work may be useful to understand systems involving the halogens and conformational changes analogous to the compounds investigated.
Konular
- Nonlinear Optical Materials Research
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Bioactive Compounds and Antitumor Agents
Birincil konu Nonlinear Optical Materials Research