Structure and Reactivity with ADF
ADF offers many possibilities to expediate the localization of minima and transition states to explore chemical reaction paths and potential energy surfaces (PESs) in general. Various analysis tools offer insight in chemical reactivity, facilitating prediction of structure-activity relationships.
Key features to study PESs:
Key benefits in ADF for structure and reactivity studies:
- Effective optimization with delocalized coordinates (even of shallow PESs)
- Detailed insight with many chemical analysis tools
- Activation strain model (ATS) to scrutinize interactions leading to activation barriers
- Faster optimization: constraints or restraints, partial Hessians, Mobile-Block Hessians, analytic Hessians (GGAs)
- Transition State Reaction Coordinate (TSRC) for finding TSs without a Hessian
- Scalar or spin-orbit coupling relativistic effects (ZORA) can be included
- All electron basis sets for all elements
- Simple (COSMO) and advanced (3D-RISM, SCRF, DRF, FDE) solvation and environment options
- Multi-layer methods (additive and ONIOM-like QM/MM)
- Easy switching between DFTB, MOPAC, ADF and BAND
Recent research highlights structure and reactivity with ADF
Oxidation potential and reactivity of Rh complexes correlate with HOMO energies
Reactivity of [Rh(β-diketonato)(cod)] complexes: A DFT approach
J. Organomet. Chem., 719, 8-13 (2012).
Formation of gold nanoclusters. Key concepts: transition states, COSMO, ZORA
B. M. Barngrover and C. M. Aikens,
The Golden Pathway to Thiolate-Stabilized Nanoparticles: Following the Formation of Gold(I) Thiolate from Gold(III) Chloride
J. Am. Chem. Soc., 134, 12590-12595 (2012).
Diels-Alder reactivity of fullerene affected by encapsulation
Key concepts: transition states, dispersion-corrected DFT (GGA-D3), QUILD
M. Garcia-Borràs, S. Osuna, J. M. Luis, M. Swart, and M. Solà,
The Exohedral Diels-Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D3h-C78 (M=Sc and Y) Reactivity
Chem. Eur. J., 18, 7141-7154 (2012).
||N3 dye for Dye-Sensitized Solar Cells (DSSCs) modeled
Key concepts: thermodynamics, kinetics, relativity (with ZORA), solvent effects
A. M. Asaduzzaman and G. Schreckenbach,
Interactions of the N3 dye with the iodide redox shuttle: quantum chemical mechanistic studies of the dye regeneration in the dye-sensitized solar cell.
Physical Chemistry Chemical Physics, 13, 15148 (2011).
||Catalyst selection: survival of the weakest
Key concepts: Transition States, activation strain model, structure & reactivity
J. Wassenaar, E. Jansen, W.-J. van Zeist, F. M. Bickelhaupt, M. A. Siegler, A. L. Spek, and J. N. H. Reek
Catalyst selection based on intermediate stability measured by mass spectrometry. Nature Chem. 2, 417 (2010)
ADF User Documentation: geometry optimization,
ADF-GUI: structure and reactivity,
Examples: geometry optimization,
Related: fragment approach,
bond energy analysis,
solvents, proteins, and other environments