Insights in the radical scavenging mechanism of syringaldehyde and generation of its anion

• Published in: Journal of molecular structure Vol. 1108; pp. 552 - 559
• Main Authors: Yancheva, D., Velcheva, E., Glavcheva, Z., Stamboliyska, B., Smelcerovic, A.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.03.2016
• Subjects: Anion; Anions; Antioxidants; Computation; DFT; Enthalpy; Free radicals; Mathematical analysis; Radicals; Scavenging; Structure; Syringaldehyde; Vibrational spectra; Syringaldehyde; DFT; Structure; Anion; Vibrational spectra

The ability of syringaldehyde, a naturally occurring phenolic antioxidant and medicinally important compound, to scavenge free radicals according different mechanisms was elucidated by computing the respective reaction enthalpies at DFT B3LYP/6-311++G** level. Bond dissociation enthalpy, ionization...