Spin-crossover Fe(II) complexes on surface: the mixture of low-spin and high-spin molecules at low temperature from quantum-chemistry calculations

2022 ◽  
Author(s):  
Rocío Sánchez-de-Armas ◽  
Carmen J. Calzado
Keyword(s):  
Low Temperature ◽  
Quantum Chemistry ◽  
High Spin ◽  
Spin Crossover ◽  
Quantum Chemistry Calculations

A common feature of spin-crossover molecules deposited on a substrate is the presence of a residual proportion of high-spin (HS) molecules at low temperature, instead of the pure low-spin (LS)...

scholarly journals Low-temperature lifetimes of metastable high-spin states in spin-crossover and in low-spin iron(II) compounds: The rule and exceptions to the rule

2006 ◽  
Vol 250 (13-14) ◽  
pp. 1642-1652 ◽  
Author(s):  
Andreas Hauser ◽  
Cristian Enachescu ◽  
Max Lawson Daku ◽  
Alfredo Vargas ◽  
Nahid Amstutz
Keyword(s):  
Low Temperature ◽  
High Spin ◽  
Spin Crossover ◽  
Spin States ◽  
High Spin States

scholarly journals Switchable slow relaxation of magnetization in the native low temperature phase of a cooperative spin-crossover compound

2017 ◽  
Vol 8 (3) ◽  
pp. 2290-2295 ◽  
Author(s):  
A. Urtizberea ◽  
O. Roubeau
Keyword(s):  
Low Temperature ◽  
High Spin ◽  
Single Molecule ◽  
Spin Crossover ◽  
Slow Relaxation ◽  
Light Irradiation ◽  
Temperature Phase ◽  
Single Molecule Magnet ◽  
Trigonal Distortion ◽  
Low Temperature Phase

Field-induced slow relaxation of magnetization arising from local trigonal distortion at high-spin Fe(II) sites in [Fe(mtz)6](CF3SO3)2 is reversibly switched through light irradiation, the first example of native and switchable Single-Molecule-Magnet properties in a spin-crossover material.

Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design

2021 ◽  
Vol 9 (9) ◽  
pp. 3324-3333 ◽  
Author(s):  
Ke Zhao ◽  
Ömer H. Omar ◽  
Tahereh Nematiaram ◽  
Daniele Padula ◽  
Alessandro Troisi
Keyword(s):  
Virtual Screening ◽  
Quantum Chemistry ◽  
High Throughput ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Quantum Chemistry Calculations ◽  
Donor Acceptor ◽  
Molecular Semiconductors ◽  
High Throughput Virtual Screening

125 potential TADF candidates are identified through quantum chemistry calculations of 700 molecules derived from a database of 40 000 molecular semiconductors. Most of them are new and some do not belong to the class of donor–acceptor molecules.

The Flexibility of Long Chain Substituents Influences Spin-Crossover in Isomorphous Lipid Bilayer Crystals

2021 ◽  
Author(s):  
Iurii Galadzhun ◽  
Rafal Kulmaczewski ◽  
Namrah Shahid ◽  
Oscar Cespedes ◽  
Mark J Howard ◽  
...  
Keyword(s):  
Lipid Bilayer ◽  
High Spin ◽  
Room Temperature ◽  
Spin Crossover ◽  
Pyridine Derivatives ◽  
Long Chain

[Fe(bpp)2][BF4]2 (bpp = 2,6-di{pyrazol-1-yl}pyridine) derivatives bearing a bent geometry of hexadec-1-ynyl or hexadecyl substituents pyrazole are isomorphous, and high-spin at room temperature. However, only the latter compound undergoes an abrupt,...

Spin-crossover iron(II) long-chain complex with slow spin equilibrium at low temperature

2021 ◽  
Author(s):  
Qi Zhao ◽  
Jin-Peng Xue ◽  
Zhi-Kun Liu ◽  
Zi-Shuo Yao ◽  
Jun Tao
Keyword(s):  
Low Temperature ◽  
Single Crystal ◽  
Spin Crossover ◽  
Chain Complex ◽  
Mononuclear Complex ◽  
X Ray ◽  
Alkyl Chains ◽  
Long Chain

A mononuclear complex with long alkyl chains, [FeII(H2Bpz2)2(C9bpy)] (1; H2Bpz2 = dihydrobis(1-pyrazolyl)borate, C9bpy = 4,4'-dinonyl-2,2'-bipyridine), was synthesized. Single-crystal X-ray crystallographic studies revealed that - and - forms of the complex...

scholarly journals Adsorption and Desorption Mechanisms of Rare Earth Elements (REEs) by Layered Double Hydroxide (LDH) Modified with Chelating Agents

2019 ◽  
Vol 9 (22) ◽  
pp. 4805 ◽  
Author(s):  
Shuang Zhang ◽  
Naoki Kano ◽  
Kenji Mishima ◽  
Hirokazu Okawa
Keyword(s):  
Rare Earth ◽  
Quantum Chemistry ◽  
Rare Earth Elements ◽  
Adsorption Capacity ◽  
Density Functional ◽  
Stable State ◽  
Experimental Result ◽  
Adsorption And Desorption ◽  
Adsorption Affinity ◽  
Quantum Chemistry Calculations

In order to obtain the adsorption mechanism and adsorption structures of Rare Earth Elements (REEs) ions adsorbed onto layered double hydroxides (LDH), the adsorption performance of LDH and ethylenediaminetetraacetic acid (EDTA) intercalated LDH for REEs was investigated by batch experiments and regeneration studies. In addition to adsorption capacity, the partition coefficient (PC) was also evaluated to assess their true performance metrics. The adsorption capacity of LDH increases from 24.9 μg·g−1 to 145 μg·g−1 for Eu, and from 20.8 μg·g−1 to 124 μg·g−1 for La by intercalating EDTA in this work; and PC increases from 45.5 μg·g−1·uM−1 to 834 μg·g−1·uM−1 for Eu, and from 33.6 μg·g−1·μM−1 to 405 μg·g−1·μM−1 for La. Comparison of the data indicates that the adsorption affinity of EDTA-intercalated LDH is better than that of precursor LDH no matter whether the concept of adsorption capacity or that of the PC was used. The prepared adsorbent was characterized by XRD, SEM-EDS and FT-IR techniques. Moreover, quantum chemistry calculations were also performed using the GAUSSIAN09 program package. In this calculation, the molecular locally stable state structures were optimized by density functional theory (DFT). Both the quantum chemistry calculations and the experimental data showed that REEs ions adsorbed by EDTA-intercalated LDH are more stable than those adsorbed by precursor LDH. Furthermore, the calculation results of adsorption and desorption rates show that adsorption rates are larger for Eu(III) than for La(III), which agrees with the experimental result that Eu(III) has a higher adsorption ability under the same conditions. The LDHs synthesized in this work have a high affinity for removing REEs ions.

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