Polysaccharides in Solution: Experimental and Computational Studies

Carbohydrates can be found in many natural sources, and they play a central role in various biological processes. These versatile biopolymers are difficult to dissolve in solutions, and therefore converting them into functional forms is a significant challenge, whereby both experimental and computational studies become critical. This chapter discusses commonly used experimental approaches to increase solubility of carbohydrates in solutions and computational studies to rationalize their conformations and solvation effects. Advances of experimental and computational methods for the study of carbohydrates will guide the design approaches to use carbohydrates in industrially and academically relevant applications

A Combined Experimental and Computational Study of the Magnetic Superexchange within a Triangular (mu 3-O)-Pyrazolato-FeIII3 Complex

The triangular complex [Fe III3(μ 3-O) (μ-4-O 2N-C 3H 2N 2) 6Br 3] 2- has been characterized and studied by magnetic susceptibility measurements, 57Fe Mössbauer and electron paramagnetic resonance (EPR) spectroscopic methods. A combination of experimental and computational results has allowed the differentiation between two sets of acceptable isotropic exchange constants. The magnetic exchange within this complex has been modelled by a spin Hamiltonian involving antiferromagnetic exchange constants of average value J av = -81.4 cm -1 and an antisymmetric exchange |d z| = 1.40 cm -1. Pyrazolato bridges have both a structural role and a non-negligible participation in magnetic exchange in trinuclear oxido-iron complexes Copyright © 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim