A quantum chemical approach using classical concepts to characterization and descriptive analysis of various reactions of metal ions and organic compounds

作者：Chang Chia M^*; Lin Tai H; Chen Ying S; Chang Chiung W; Huang Kun L; Wu Fang W; Hsu Wei J; Yu Ming P; Lin Chenfang; Wang Ming K

来源：Chemometrics and Intelligent Laboratory Systems, 2014, 136: 155-163.

DOI：10.1016/j.chemolab.2014.05.014

• Metal ions
• Organic compounds
• Quantum chemical descriptor
• Four-element theory

Combined with the calculation of quantum chemical reactivity indices and the concept of the four-element theory, four major types of chemical interactions involved in various reactions can be integrated. This theoretical approach was applied to predict many kinds of reactions of metal ions and organic compounds in aqueous solutions - such as, hydration, diffusion, deprotonation, precipitation, redox reaction, and complexation; onto solid surfaces - such as, adsorption, ion exchange reaction, and sorption by organoclay; and for biological activity - such as, median effective concentrations measured from Photobacterium phosphoreum and Chlorella vulgaris. Results of analysis revealed that the quantum four-element model - which is constructed on the basis of 1) electronic chemical potential -mu(+) and mu(-) (electron flow), 2) condensed local softness s(max)(+) and s(max)(-) (polarization), 3) atomic partial charge rho(+)(max(H)) and -rho(-)(max) (electrostatic interaction), and 4) the inverse of apolar surface area 1/APSA (hydrophilic interaction) - provides a general meaning for chemical reactivity and has great potential to probe mechanism of action.

• 出版日期2014-8-15