Molecular modeling of Al3+ and benzene interactions with Suwannee fulvic acid

Details Molecular modeling of Al3+ and benzene interactions with Suwannee fulvic acid Molecular modeling of Al3+ and benzene interactions with Suwannee fulvic acid

Aug 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007gecoa..71.3859t&link_type=abstract

Geochimica et Cosmochimica Acta, Volume 71, Issue 15, p. 3859-3871.

Statistics

Methodology

1

Scientific paper

The effects that Al3+ and benzene interactions exhibit on a model fulvic acid were investigated. Energy minimizations of the structures mimicking the interactions of Al3+ Suwannee fulvic acid (SFA), benzene SFA and Al3+ benzene SFA were run with a solvation sphere of 60 H2O molecules with the semi-empirical methods PM3 and PM5. The semi-empirical method PM3 was run with Gaussian 98 and CAChe Workstation Pro 6.1.1 to compare the results of the energy minimization algorithms in the two programs. PM5 calculations were run with CAChe Workstation Pro 6.1.1. Molecular dynamics (MD) simulations were run in Cerius2 (Accelrys Inc., San Diego, CA) using the Universal Force Field (UFF) 1.02 [Rappé A. K., Casewit C., Colwell K., Goddard W., and Skiff W. (1992) UFF, a full periodic-table force-field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc.114(25), 10024 10035] and COMPASS force field [Sun H. (1998) COMPASS: an ab initio force-field optimized for condensed-phase applications—overview with details on alkane and benzene compounds. J. Phys. Chem. B102, 7338 7364]. Single point calculations were run on the minimized structures at the B3LYP/6-31G(d) level to obtain more accurate estimates of the energy on the minimized structures derived from the PM3, PM5, and UFF methods and to normalize energies to the same reference state. This methodology was used as the standard of comparison for all the models to assess whether or not a given configuration was reasonably stable. The PM3/G03 energy minimizations predicted the lowest B3LYP/6-31G(d) potential energies of the methodologies examined in this study. Thus, this method is considered the most reliable of those tested. The PM3/G03 method predicted that there would be aromatic aromatic interactions between benzene and SFA. The presence of Al3+ was predicted not to interfere with aromatic aromatic interactions between benzene and SFA, but benzene may influence the location of metal complexation to SFA.

Affiliated with

Also associated with

No associations

Rating

Molecular modeling of Al3+ and benzene interactions with Suwannee fulvic acid does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Molecular modeling of Al3+ and benzene interactions with Suwannee fulvic acid, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Molecular modeling of Al3+ and benzene interactions with Suwannee fulvic acid will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-973495