Halogen and solvent effects on the conformational, vibrational and electronic properties of 1,4-diformylpiperazine: A combined experimental and DFT study
Makaleler > Tam Makale · 2015
Yazarlar: Cemal PARLAK, Mahir Tursun, Chandraju Sadolalu Chidan KUMAR, Melek Duygu BİLGE, Nadide KAZANCI, Lydia RHYMAN, Ponnadurai RAMASAMİ
Journal of Theoretical and Computational Chemistry, SCI Expanded İndekslerine Giren Dergi, Uluslararası, Wos, 2015, cilt 14, ss 1550050-1550050
DOI: 10.1142/s0219633615500509
Özet
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.