Several analysis tools in ADF offer the possibility of gaining detailed understanding of the chemical problem at hand.
These methods stress the underlying philosophy that the Kohn-Sham orbitals in DFT can be used for a quantitative MO theory.
The ADF-GUI modules, such as ADFlevels and ADFview, make these analysis options readily accessible.
Recent research highlights employing ADF's chemical analysis tools
Chemical analysis of bicyclo(1.1.1) (R2E)3Bi2 complexes
Key concepts: electron localization function (ELF), NBO, energy decomposition analysis, ZORA
K. Yu. Monakhov and C. Gourlaouen,
On the insertion of ML2 (M = Ni, Pd, Pt; L = PH3) into the E-Bi bond (E = C, Si, Ge, Sn, Pb) of a bicyclo[1.1.1]pentane motif: A case for a carbenoid-stabilized Bi(0) species?
Organometallics 31, 4415-4428 (2012)
Charge transfer to/from Cu(111) controlled by benzene functionalization |
Key concepts: dispersion-corrected DFT (DFT-D3), symmetrized fragment orbital
(SFO) analysis, electrostatic potential, ADF-GUI
S. Simpson and E. Zurek,
Substituted Benzene Derivatives on the Cu(111) Surface
J. Phys. Chem. C, 116, 12636-12643 (2012).
Charge density and NMR unravel Ni-agostic bonding
Key concepts: AIM, spin-orbit coupling NMR, bonding analysis
W. Scherer, V. Herz, A. Bruck, C. Hauf, F. Reiner, S.
Altmannshofer, D. Leusser, and D. Stalke, The Nature of β-Agostic Bonding in Late-Transition-Metal
Alkyl Complexes Angew. Chem. Int. Ed. 50, 285 (2011)
Hydrogen bonds in guanine quartets: cooperative effects
Key concepts: dispersion-corrected DFT (DFT-D), energy decomposition analysis, solvation (COSMO)
C. Fonseca Guerra, H. Zijlstra, G. Paragi, and F. M. Bickelhaupt,
Telomere Structure and Stability: Covalency in Hydrogen Bonds, Not Resonance Assistance, Causes Cooperativity in Guanine Quartets. Chem. Eur. J. 45, 12612 (2011)
Dodecavalent Molybdenum Complex studied with ADF
Key concepts: energy decomposition analysis, fragment orbitals
T. Cadenbach, T. Bollermann, C. Gemel, I. Fernandez, M. von Hopffgarten, G.
Frenking and R. A. Fischer,
Twelve One-Electron Ligands Coordinating One Metal Center: Structure and
Bonding of [Mo(ZnCH3)9(ZnCp*)3].
Chemie International Edition, 47 (47), 9150 (2008).
Related: why DFT?,
the Kohn-Sham MO model