Toxicol Lett 2021 Jun 3;349:30-39. Epub 2021 Jun 3.
Quantum Chemistry Department, Faculty of Chemistry, Adam Mickiewicz University of Poznań, ul. Uniwersytetu Poznańskiego 8, 61-614 Poznań, Poland. Electronic address:
The global descriptors of chemical activity: ionization potential IP, electron affinity EA, chemical potential μ, absolute electronegativity χ, molecular hardness η and softness S, electrophilicity index ω for cyanides X(CN) with X=H, Na, K, Ag, Cu, Ca, Hg, Cd, Zn in the gas phase and water medium have been determined by taking advantage of the quantum-chemical computations. To this aim, the HOMO and LUMO energy levels were calculated using DFT B3LYP method and QZVP (Valence Quadruple-Zeta Polarization) basis set, which enables precise calculations for hydrogen cyanide and its salts containing both light (H, Na, Ca) and heavy (K, Ag, Cu, Cd, Hg, Zn) atoms. The results obtained indicate that while the EA-parameter roughly determines the LD values for the cyanides considered, the ω-descriptor is related rather to the product of cyanide LD and hydrolysis n-degree. Read More