Affiner les résultats

Relativistic effects on the Fukui function

Sablon, Nick ; Mastalerz, Remigius ; De Proft, Frank ; Geerlings, Paul ; Reiher, Markus

In: Theoretical Chemistry Accounts, 2010, vol. 127, no. 3, p. 195-202

Chemical Bonding in Molecules and Complexes Containing d-Elements Based on DFT

Atanasov, Mihail ; Daul, Claude A. ; Fowe, E. Penka

In: Monatshefte für Chemie / Chemical Monthly, 2005, vol. 136, no. 6, p. 925-963

Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the 59Co shielding tensor using LF-DFT

Senn, Florian ; Zlatar, Matija ; Gruden-Pavlovic, Maja ; Daul, Claude

In: Monatshefte für Chemie - Chemical Monthly, 2011, vol. 142, no. 6, p. 593-597

Versatile synthesis of chiral 6-oxoverdazyl radical ligands – new building blocks for multifunctional molecule-based magnets

Solea, Atena B. ; Wohlhauser, Tobie ; Abbasi, Parisa ; Mongbanziama, Yvan ; Crochet, Aurélien ; Fromm, Katharina M. ; Novitchi, Ghenadie ; Train, Cyrille ; Pilkington, Melanie ; Mamula, Olimpia

In: Dalton Transactions, 2018, vol. 47, no. 14, p. 4785–4789

A versatile synthetic methodology to access the first family of chiral verdazyl N,N′- chelate ligands is described and exemplified by N,N′-dimethyl-, N,N′-di-isopropyl- and N,N′-diphenyl oxoverdazyls bearing two isomers of the pinene-pyridine functional group. Their physical properties were probed by X-band EPR spectroscopy, cyclic voltammetry and DFT calculations. Preliminary...

A non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT)

Ramanantoanina, Harry ; Daul, Claude

In: Physical Chemistry Chemical Physics, 2017, vol. 19, no. 31, p. 20919–20929

Methodological advents for the calculation of the multiplet energy levels arising from multiple-open-shell 2p53dn+1 electron configurations, with n = 0, 1, 2,… and 9, are presented. We use the Ligand-Field Density Functional Theory (LFDFT) program, which has been recently implemented in the Amsterdam Density Functional (ADF) program package. The methodology consists of calculating the...

Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations

Ramanantoanina, Harry ; Daul, Claude

In: Journal of Molecular Modeling, 2017, vol. 23, no. 8, p. 243

The ligand field density functional theory (LFDFT) algorithm is extended to treat the electronic structure and properties of systems with three-open-shell electron configurations, exemplified in this work by the calculation of the core and semi-core 1s, 2s, and 3s one-electron excitations in compounds containing transition metal ions. The work presents a model to non-empirically resolve the...

Core electron excitations in U⁴⁺: modelling of the nd¹⁰5f² → nd⁹5f³ transitions with n = 3, 4 and 5 by ligand field tools and density functional theory

Ramanantoanina, Harry ; Kuri, Goutam ; Daul, Claude ; Bertsch, Johannes

In: Physical Chemistry Chemical Physics, 2016, vol. 18, no. 28, p. 19020–19031

Ligand field density functional theory (LFDFT) calculations have been used to model the uranium M4,5, N4,5 and O4,5-edge X-ray absorption near edge structure (XANES) in UO₂, characterized by the promotion of one electron from the core and the semi-core 3d, 4d and 5d orbitals of U⁴⁺ to the valence 5f. The model describes the procedure to resolve...

Development and applications of the LFDFT: the non-empirical account of ligand field and the simulation of the f–d transitions by density functional theory

Ramanantoanina, Harry ; Sahnoun, Mohammed ; Barbiero, Andrea ; Ferbinteanu, Marilena ; Cimpoesu, Fanica

In: Physical Chemistry Chemical Physics, 2015, vol. 17, no. 28, p. 18547–18557

Ligand field density functional theory (LFDFT) is a methodology consisting of non-standard handling of DFT calculations and post-computation analysis, emulating the ligand field parameters in a non-empirical way. Recently, the procedure was extended for two-open-shell systems, with relevance for inter-shell transitions in lanthanides, of utmost importance in understanding the optical and magnetic...

Synthesis, X-ray structure and DFT calculation of oxido-vanadium(V) complex with a tridentate Schiff base ligand

Sheikhshoaie, Iran ; Ebrahimipour, S. Yousef ; Crochet, Aurélien ; Fromm, Katharina M.

In: Research on Chemical Intermediates, 2015, vol. 41, no. 4, p. 1881–1891

Reaction of 4-bromo-2-(((5-chloro-2-hydroxyphenyl) imino)methyl)phenol (H₂L) with VOSO₄·XH₂O generates the oxido-vanadium(V) complex [VOL(OCH₃)(OHCH₃)], that characterized by FT-IR, UV–Vis, and elemental analysis. The complex was also characterized by single crystal X-ray diffraction crystallography. A DFT calculation was carried out on the complex using the B3LYP/6-31+G(d,p) method....

Cis-Dioxido-molybdenum(VI) complexes of tridentate ONO hydrazone Schiff base: Synthesis, characterization, X-ray crystal structure, DFT calculation and catalytic activity

Ebrahimipour, S. Yousef ; Khabazadeh, , , Hojatollah ; Castro, Jesús ; Sheikhshoaie, Iran ; Crochet, Aurélien ; Fromm, Katharina M.

In: Inorganica Chimica Acta, 2015, vol. 427, p. 52–61

Two new cis-MoO₂ [MoO₂(L)(EtOH)] (1), [MoO₂(L) (Py)] (2) [L: (3-methoxy-2oxidobenzylidene)benzohydrazidato], complexes have been synthesized and fully characterized on the basis of elemental analysis, FT-IR, molar conductivity, ¹H NMR, ¹³C NMR and electronic spectra. The structure of complexes has been accomplished by single crystal X-ray...