title: Exploring the structural properties of simple aldehydes: a Monte Carlo and small-angle X-ray scattering study.
abstract: The structure of simple linear alkanals from propanal to nonanal was studied utilizing configurational bias Monte Carlo (MC) simulations of the aldehydes modeled according to the transferable potential for phase equilibria-united atom force field (TraPPE-UA) and was compared to experimental small-angle X-ray scattering (SAXS) results. This was done by exploiting a recently developed approach for calculating the scattering intensities from theoretically obtained MC data by utilizing the Debye equation (Tomsic et al. J. Phys. Chem. B 2007, 111, 1738). Similar calculations were also performed utilizing a well-established approach based on the reciprocal lattice. Comparison of the calculated scattering data with the experimental SAXS results in the first instance revealed information on the molecular organization in simple aldehydes and in addition also served as a good structural test of the TraPPE-UA force field used to model the aldehydes studied. However, it turned out that such a structural test is a rather strict test for the model which otherwise showed good agreement with the experimental data from the thermodynamic point of view.
authors: Faculty of Chemistry and Chemical Technology, University of Ljubljana, Askerceva 5, SI-1000 Ljubljana, Slovenia. Andrej.Jamnik@fkkt.uni-lj.si
authors: Andrej
authors: A
authors: Lajovic
authors: Matija
authors: M
authors: Tomsic
authors: Gerhard
authors: G
authors: Fritz-Popovski
authors: Lukás
authors: L
authors: Vlcek
authors: Andrej
authors: A
authors: Jamnik
mesh_terms: D000447:Aldehydes / Q000737:chemistry*; D003198:Computer Simulation; D008958:Models, Molecular; D008968:Molecular Conformation; D009010:Monte Carlo Method; D053838:Scattering, Small Angle; D014961:X-Ray Diffraction
chemical_list: D000447:Aldehydes; C046204:heptanal