Tunable supramolecular networks via cis-trans metal–ligand isomerization

Shihu Wang, Elena E. Dormidontova
2010 Soft Matter  
Angle distribution and energy consideration As shown in Figure 1 in the main text, for cisand transisomers there are different preferable angles between ligands in 2:1 ligand-metal complexes: θ 0 =120° and θ 0 =180° respectively 1 ; while in 3:1 ligand-metal complexes ligands are homogeneously distributed around the metal with an average angle between any two ligands θ 0 =120°. In our Monte Carlo simulations a reversible coordination bond between a metal and a ligand is formed during a bonding
more » ... pdate with a probability proportional to exp(-ΔF/kT) where ΔF=ΔE+TΣΔS includes both the enthalpic gain for bond formation and the entropic penalty for bond orientation. The latter has the following form:
doi:10.1039/b919491f fatcat:kw4d2ext35atxcyahf33hslsxy