Sm. Shevchenko et al., The conformational dynamics of humic polyanions in model organic and organo-mineral aggregates, THEOCHEM, 460(1-3), 1999, pp. 179-190
Molecular mechanics calculations and simulated annealing were applied to mo
del humic polyanions originating from lignin, The dynamic behavior of such
oxidized lignins in model soil organic complexes, such as an oxidized ligni
n-carbohydrate complex (LCC) and humic (oxidized LCC)-clay aggregates, was
analyzed. Neither ionization nor hydrogen bonding bring significant changes
in the conformational properties of oxidized lignin and LCC, Oxidized lign
in and LCC oligomers (humic substances in soil) bind to the mineral surface
s, a process that was exemplified in computational experiments on complexes
with muscovite. Upon ionization, a lignin-derived oligomer develops strong
attractive organo-mineral interactions through cation bridges. Without met
al cations, electrostatic repulsion between negatively charged anions and t
he oxygen-mineral surface prevails, and the two parts of the organo-mineral
complex drift apart. This tendency is typical of an oxidized lignin oligom
er but not of a topological oxidized LCC. (C) 1999 Elsevier Science B.V. Al
l rights reserved.