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:

Electrostatic potential of caffeine

Recent research highlights employing ADF's chemical analysis tools

Gold-Carbon Bonding in Gold-Alkynyl Complexes
Key concepts: Relativistic effects, chemical bonding analysis, ELF

H.-T. Liu, X.-G. Xiong, P. D. Dau, Y.-L. Wang, D.-L. Huang, J. Li, and L.-S. Wang, Probing the nature of gold-carbon bonding in gold-alkynyl complexes, Nature Comm. 4, 2201 (2013).

chemical analysis of Bi bicyclo(1.1.1) compounds 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 Functionalized Benzens to Cu(111) 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).

β-agostic bonding in Ni complex 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)

Cooperative hydrogen bonds in telomers 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)

Molybdenum Complex with ADF 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).


ETS-NOCV webinar, ADF-GUI: analysis
Related: why DFT?, the Kohn-Sham MO model

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