1D - Polymer
It is perfectly possible to carry out solid state calculations on lanthanide compounds and complexes.
As a first example, we shall calculate a linear chain of europium trichloride, something completely unreal and which does not exist. However, we will present this calculation merely as an example on how to carry out a one-dimensional solid state calculation of a polymer with a repeating structural unit.
Electron Density
- As an example, let us consider the complex KITGUP [Tetraqua-(tetraethylene glycol)-erbium], below:
Spin density
Molecular magnets is a very active research area. Recently, there has been interest in the development of molecular magnets with paramagnetic lanthanide ions. For example, see the article below:
Magnetic molecular materials with paramagnetic lanthanide ions
BingWu Wang, ShangDa Jiang, XiuTeng Wang, and Song Gao
Science in China Series B: Chemistry, 2009, v.52, n.11, 1739-1758.
Transition State Optimization
It is possible to find the transition state of a reaction in MOPAC2012, after calculating the reaction path, using the TS keyword.
Reaction Coordinates
Reaction path calculations allow the study of the intricate details of complexation mechanisms. One can actually observe the dynamics of complexation.
In this tutorial, we will compute the reaction path for the coordination of the water molecule in UDOMIJ [Aqua-(diethylenetriamine-bis(acetic acid methylamide)triacetato)-gadolinium] below:
Nonlinear Optics - Time Dependent Hartree-Fock
- In MOPAC2012, it is possible to perform calculations of the first and second static hyperpolarizabilities, as well as of other nonlinear optical properties of a lanthanide complex, by using the POLAR keyword.
- As an example, let us consider the complex LOWBEE: [(1,10-(1,1'-Dimethylene-3,3'-biisoquinoline-2,2'-dioxide)-4,7,13,16-tetraoxa-1,10-diazaoctadecaphane)-(trifluoromethanesulfonato-O,O')-europium(iii)], below:
Solvent Effects - COSMO
- To perform this task you will need the following softwares: MOPAC2012, Gabedit and a text editor of your preference (Notepad, Textpad, etc.).
- This tutorial uses version 2.4.0 of GABEDIT. If you installed a different version of GABEDIT, the commands you will have to use may differ from the ones appearing below.
- As an example, let us consider the complex OXDACE [tris(oxydiacetato-O,O',O'')-cerium(iii)], below:
Electrostatic Potential Map - Ligand Docking
- Knowledge of the electrostatic potential map of complexes of lanthanides is important in studies of ligand docking.
- In this tutorial, you will learn how to draw the electrostatic map around a lanthanide complex.