Chemical Analysis

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.

Key features and benefits:

Molecule built from fragments
fast visualization of orbitals and densities
orbital-level diagrams
partial, local, full densities of states (DOS)
Bond energy analysis
ETS-NOCV: combined charge / bond energy analysis
Advanced charge density and bond order analysis:
Mulliken, Voronoi, Hirshfeld, bondorders, NBO, AIM
Molecular symmetry
transfer integrals (for transport properties)
Third party analysis software

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)
	The First 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]*. Angewandte Chemie International Edition, 47 (47), 9150 (2008).