Interpretation and Automatic Generation of Fermi‐Orbital Descriptors

S Schwalbe, K Trepte, L Fiedler… - Journal of …, 2019 - Wiley Online Library
We present an interpretation of Fermi‐orbital descriptors (FODs) and argue that these
descriptors carry chemical bonding information. We show that a bond order derived from …

New complexes of Ni (II) and Co (III) with a Schiff-base ligand derived from o-vanillin. Crystal structure, magnetic and catalytic properties of a dissymmetric binuclear …

VA Neacşu, C Maxim, AM Mădălan, M Hillebrand… - Polyhedron, 2018 - Elsevier
A binuclear complex,[Ni 2 L 2 (NO 3)(H 2 O)(CH 3 CN)] ClO 4· CH 3 CN (1), has been
obtained using a Schiff-base ligand (HL) derived from o-vanillin and 4-(2-aminoethyl) …

Lanthanum Propionate Monohydrate and Its Mixed-Ligand Complex with Diethylenetriamine: Synthesis, Crystal Structure, and Use in Chemical Solution Deposition of …

MP Kendin, RA Gashigullin, IA Martynova… - Russian Journal of …, 2023 - Springer
A mixed-ligand complexation approach implying the reaction of metal carboxylates with the
chelating tridendate diethylenetriamine (DETA) ligand has been applied to modify the …

Synthesis and Characterization of Platinum and Palladium Complexes Featuring a Rare Secondary Borane Pincer Motif

A Iannetelli, G Tizzard, SJ Coles, GR Owen - Organometallics, 2018 - ACS Publications
The synthesis and characterization of a series of platinum and palladium complexes
containing a secondary borane Z-class ligand supported by 2-mercaptopyridine …

[HTML][HTML] Tripiperidinium pentaformato copper (II)–A unique homoleptic Cu (II) formate

S Notz, K Müller, R Thomas, T Rüffer, H Lang - Inorganic Chemistry …, 2024 - Elsevier
The synthesis, structure and thermal decomposition behaviour of unique mononuclear,
homoleptic [pipH] 3 [Cu (O 2 CH) 5](2)(pipH+= piperidinium) is discussed in which the …

Polar metal–formate frameworks templated with 1, 2-diaminoethane–water assemblies showing ferromagnetic and ferroelectric properties

M Trzebiatowska, B Zarychta, A Pikul… - Physical Chemistry …, 2017 - pubs.rsc.org
A set of five novel formate frameworks templated with assemblies comprising diprotonated 1,
2-diaminoethane (DAE) and a water molecule of the formula:[NH3 (CH2) 2NH3] M2 (HCOO) …

Effect of molecular and electronic geometries on the electronic density in FLO-SIC

S Liebing, K Trepte, S Schwalbe - … and Its Applications: Proceedings of the …, 2022 - Springer
Recently, Trepte et al.[J. Chem. Phys., vol. 155, 2021] pointed out the importance of
analyzing dipole moments in the Fermi-Löwdin orbital (FLO) self-interaction correction (SIC) …

Tri-(M= CuII) and hexanuclear (M= NiII, CoII) heterometallic coordination compounds with ferrocene monocarboxylate ligands: Solid-state structures and …

K Müller, M Korb, C Koo, R Klingeler, D Miesel… - Polyhedron, 2017 - Elsevier
The synthesis and characterization of the hexanuclear [M 2 (κO-O 2 CFc) 2 (µ-O 2 CFc) 2 (µ-
H 2 O)(κ 2 N, N′-tmeda) 2](M II= Ni, 5; Co, 6; Fc= ferrocenyl,(η 5-C 5 H 4)(η 5-C 5 H 5) Fe; …

[PDF][PDF] Why the energy is sometimes not enough

S Schwalbe - arXiv preprint arXiv:2201.11648, 2022 - researchgate.net
In electronic structure methods such as density functional theory (DFT) or closely related
methods like self-interaction corrections (SIC), eg, utilizing Fermi-Löwdin orbitals …

Моногидрат пропионата лантана и разнолигандный комплекс с диэтилентриамином: синтез, кристаллическая структура, применение в химическом …

МП Кендин, РА Гашигуллин… - Žurnal …, 2023 - journals.rcsi.science
Прием разнолигандного комплексообразования с хелатирующим тридентатным
лигандом диэтилентриамином (DETA) использован для модифицирования строения …