DFT calculations and vibrational (FT-IR, FT-Raman) spectra on an uracilyl-pyridinium salt

Synthesis, experimental and theoretical characterization of N,N′-dipyridoxyl (1,4-butanediamine) Schiff-base ligand and its Cu(II) complex

“…The vibrational modes were analyzed by comparing the data obtained from the literature reports [42][43][44][45][46][47] with the results of DFT calculations. Theoretical analysis of the IR and NMR spectra is an important tool to ensure the suitability of the proposed structures and identification of compounds [36,48].…”

“…The intensive band in the 1660-1500 cm −1 region of the IR spectra of Schiff-base ligands and complexes, is of particular interest since its energy is diagnostic of the mode of coordination of the ligands [36,[42][43][44][45][46][47]. The IR spectrum of the complex compared with that of the H 2 BS ligand shows that the (C N) band at 1628 cm −1 is shifted to lower energy by 10 cm −1 , indicating coordination of the ligand to Cu(II) through the azomethine nitrogens (N1 and N2 atoms) [36,40,42,46].…”

Synthesis and characterization of ethylenediaminium nitrophenolate

“…The deviations of some wave numbers are attributed to interactions between cations and anions in solid phase. Compound 1 exhibits much more number of bands than compound 3, which is due to the lower symmetry of compound 1 [31].…”

Ethylenediaminium di(4-nitrophenolate): A third order NLO material for optical limiting applications

“…All the values correspond to the carbon environment and agree very well with the expected molecular structure of the compound. In particular, the presence of ring structure (C 6 H 6 ), alkene (C@C) and alkane (CAH) were confirmed [13].…”