Structures and Spin States of Iron(II) Complexes of Isomeric 2,6-Di(1,2,3-triazolyl)pyridine Ligands

2021 ◽  
Author(s):  
Izar Capel Berdiell ◽  
Daniel J. Davies ◽  
Jack Woodworth ◽  
Rafal Kulmaczewski ◽  
Oscar Cespedes ◽  
...  
Keyword(s):  
Spin States ◽  
Pyridine Ligands

scholarly journals 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

2017 ◽  
Vol 46 (12) ◽  
pp. 4075-4085 ◽  
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 ◽  
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.

DESCRIPTION OF HIGH SPIN STATES

1980 ◽  
Vol 41 (C10) ◽  
pp. C10-143-C10-154 ◽  
Author(s):  
A. Faessler
Keyword(s):  
High Spin ◽  
Spin States ◽  
High Spin States

CLB18: A New Structural Database with Unusual Carbon–Carbon Long Bonds

2020 ◽  
Author(s):  
Pierpaolo Morgante ◽  
Roberto Peverati
Keyword(s):  
Transition Metal Complexes ◽  
Low Cost ◽  
Geometry Optimization ◽  
Structure Calculation ◽  
Unique Property ◽  
Spin States ◽  
Calculation Methods ◽  
Large Molecules ◽  
Barrier Heights ◽  
Structural Database

<div><div><div><p>In this Letter, we introduce a new database called carbon long bond 18 (CLB18), composed of 18 structures with one long C–C bond. We use this new database to evaluate the performance of several low-cost methods commonly used for geometry optimization of medium and large molecules. We found that the long bonds in CLB18 are electronically different from those found in barrier heights databases. We also report the unexpected correlation between the results of CLB18 and those of the energetics of spin states in transition-metal complexes. Given this unique property, CLB18 can be a useful tool for assessing existing electronic structure calculation methods and developing new ones.</p></div></div></div>

scholarly journals Bis(dicyanamido-κN)tetrakis(pyridine-κN)nickel(II)

2012 ◽  
Vol 68 (6) ◽  
pp. m745-m745
Author(s):  
Susanne Wöhlert ◽  
Mario Wriedt ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Space Group ◽  
Pyridine Ligands ◽  
Anionic Ligands

In the crystal structure of the title compound, [Ni(C2N3)2(C5H5N)4], the NiII cations are coordinated by four pyridine ligands and two dicyanamide anions into discrete complexes. The shortest Ni...Ni separation is 8.1068 (10) Å. The structure is pseudo-centrosymmetric and can also be refined in the space group C2/c in which both anionic ligands are strongly disordered and the refinement leads to significantly poorer reliability factors.

scholarly journals Interplay between Zhang-Rice singlets and high-spin states in a model for doped NiO2 planes

2021 ◽  
Vol 103 (10) ◽  
Author(s):  
Tharathep Plienbumrung ◽  
Maria Daghofer ◽  
Andrzej M. Oleś
Keyword(s):  
High Spin ◽  
Spin States ◽  
High Spin States

High-spin states inSi28from variation after angular-momentum projection

1983 ◽  
Vol 27 (5) ◽  
pp. 2414-2416 ◽  
Author(s):  
W. Bauhoff ◽  
H. Schultheis ◽  
R. Schultheis
Keyword(s):  
Angular Momentum ◽  
High Spin ◽  
Spin States ◽  
Angular Momentum Projection ◽  
High Spin States
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