Tuning the Bonding of a μ-Mesityl Ligand on Dicopper(I) through a Proton-Responsive Expanded PNNP Pincer Ligand

Protonation State ◽

Pincer Ligand ◽

Crystal Packing Effects ◽

We report the synthesis and characterization of a series of cationic, neutral and anionic dicopper(I) complexes featuring a µ-mesityl ligand and a naphthyridine-derived PNNP expanded pincer ligand. Structural characterization showed that the protonation state of the dinucleating ligand has a pronounced effect on the bending and tilting of the µ-mesityl ligand. DFT calculations indicate that the varying orientations of the µ-mesityl ligand are inherent due to changes in electronic structure rather than crystal packing effects. NBO analysis reveals how the interactions that contribute to the 3-center 2-electron bond between the µ-mesityl ligand and the dicopper core change for the various degrees of observed bending and tilting.

Tuning the Bonding of a μ-Mesityl Ligand on Dicopper(I) through a Proton-Responsive Expanded PNNP Pincer Ligand

10.26434/chemrxiv.11281643 ◽

2019 ◽

Author(s):

Errikos Kounalis ◽

Martin Lutz ◽

Daniël Broere

Keyword(s):

Electronic Structure ◽

Dft Calculations ◽

Crystal Packing ◽

Nbo Analysis ◽

Protonation State ◽

Pincer Ligand ◽

Crystal Packing Effects ◽

X-ray Charge Density Study of the Drug Methimazole with Z′ = 2: Differences in the Electronic Structure of the Thiourea Core due to Crystal Packing Effects

Crystal Growth & Design ◽

10.1021/acs.cgd.9b01715 ◽

2020 ◽

Vol 20 (3) ◽

pp. 2074-2090

Author(s):

Sergey A. Shteingolts ◽

Robert R. Fayzullin

Keyword(s):

Electronic Structure ◽

Charge Density ◽

Crystal Packing ◽

X Ray ◽

Crystal Packing Effects ◽

Density Study ◽

Crystal Packing Effects on the Magnetic Slow Relaxation of Tb(III)-Nitronyl Nitroxide Radical Cyclic Dinuclear Clusters

Inorganic Chemistry ◽

10.1021/ic301394x ◽

2012 ◽

Vol 51 (22) ◽

pp. 12218-12229 ◽

Cited By ~ 75

Author(s):

Fabrice Pointillart ◽

Kevin Bernot ◽

Giordano Poneti ◽

Roberta Sessoli

Keyword(s):

Crystal Packing ◽

Nitroxide Radical ◽

Slow Relaxation ◽

Nitronyl Nitroxide ◽

Nitronyl Nitroxide Radical ◽

Crystal Packing Effects ◽

Synthesis and Characterization of a 1,3-Phenylene-Bridged N-Alkyl Bis(benzimidazole) CCC-NHC Pincer Ligand Precursor: Homobimetallic Silver and Rhodium Complexes and the Catalytic Hydrosilylation of Phenylacetylene

Organometallics ◽

10.1021/om3008037 ◽

2012 ◽

Vol 32 (1) ◽

pp. 63-69 ◽

Cited By ~ 33

Author(s):

Aron J. Huckaba ◽

T. Keith Hollis ◽

Tyler O. Howell ◽

Henry U. Valle ◽

Yunshan Wu

Keyword(s):

Rhodium Complexes ◽

Pincer Ligand ◽

Catalytic Hydrosilylation

Synthesis and characterization of a hybrid material (C10H28N4) [CoCl4]2 using Hirshfeld surface, vibrational and optical spectroscopy, DFT calculations and Biological activities

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131804 ◽

2021 ◽

pp. 131804

Author(s):

Afef Gannouni ◽

Imen Dridi ◽

Slim Elleuch ◽

L. Jouffret ◽

Riadh Kefi

Keyword(s):

Dft Calculations ◽

Optical Spectroscopy ◽

Hybrid Material ◽

Biological Activities ◽

Hirshfeld Surface ◽

Synthesis And Characterization

The First Bowl-Shaped Stable Neutral Radical with a Corannulene System: Synthesis and Characterization of the Electronic Structure

Organic Letters ◽

10.1021/ol0497786 ◽

2004 ◽

Vol 6 (9) ◽

pp. 1397-1400 ◽

Cited By ~ 33

Author(s):

Yasushi Morita ◽

Shinsuke Nishida ◽

Tadahiro Kobayashi ◽

Kozo Fukui ◽

Kazunobu Sato ◽

...

Keyword(s):

Electronic Structure ◽

Neutral Radical ◽

System Synthesis

Synthesis and characterization of [W(NC4Me4)2Cl2] and [W(NC4Me4)2(CH3)2], the first azametallocene tungsten complexes with pyrrolyl ligands. Electronic structure and bonding of tungsten bispyrrolyl complexes

Inorganica Chimica Acta ◽

10.1016/s0020-1693(03)00401-8 ◽

2003 ◽

Vol 356 ◽

pp. 249-258 ◽

Cited By ~ 6

Author(s):

José R Ascenso ◽

Alberto R Dias ◽

André P Ferreira ◽

Ana Castro Galvão ◽

Margarida S Salema ◽

...

Keyword(s):

Electronic Structure ◽

Tungsten Complexes ◽

Structure And Bonding

Photoluminescence of Pentavalent Uranyl Amide Complexes

10.26434/chemrxiv.14602632.v1 ◽

2021 ◽

Author(s):

Fabrizio Ortu ◽

simon Randall ◽

David J. Moulding ◽

Adam woodward ◽

Karsten Meyer ◽

...

Keyword(s):

Electronic Structure ◽

Excited State ◽

Charge Transfer ◽

New Family ◽

Theoretical Investigations ◽

Charge Transfer Transitions ◽

Uv Visible ◽

First Time

We report the synthesis and characterization of a new family of pentavalent uranyl amide complexes, supported also by photoluminescence and theoretical investigations. These studies reveal for the first time that the UV-visible emission of uranyl(V) is an admixture of charge transfer transitions accompanied by vibronic coupling of the quartet excited state with uranyl oxo and amide vibrations, thereby offering new insights into the electronic structure of the reactive uranyl(V)

Evidence of crystal packing effects in stabilizing high or low spin states of iron(ii) complexes with functionalized 2,6-bis(pyrazol-1-yl)pyridine ligands

Dalton Transactions ◽

10.1039/c7dt00248c ◽

2017 ◽

Vol 46 (12) ◽

pp. 4075-4085 ◽

Cited By ~ 17

Author(s):

Nathalie Bridonneau ◽

Luca Rigamonti ◽

Giordano Poneti ◽

Dawid Pinkowicz ◽

Alessandra Forni ◽

...

Keyword(s):

Crystal Packing ◽

Spin States ◽

Pyridine Ligands ◽

Intermolecular Contacts ◽

Crystal Packing Effects ◽

High or low spin states in iron(ii) complexes with functionalised 2,6-bis(pyrazol-1-yl)pyridine ligands are efficaciously driven by intermolecular contacts.