scholarly journals Designing a Mechanically Driven Spin-Crossover Molecular Switch via Organic Embedding

2021 ◽  
Author(s):  
Sumanta Bhandary ◽  
Jan M Tomczak ◽  
Angelo Valli
Keyword(s):  
Charge Transfer ◽  
Coulomb Interaction ◽  
Spin Crossover ◽  
Molecular Switch ◽  
Spin Crossover Complexes ◽  
Ligand Fields

Among spin-crossover complexes, Fe-porphyrin (FeP) stands out for molecular spintronic applications: An intricate, yet favourable balance between ligand fields, charge transfer, and the Coulomb interaction makes FeP highly manipulable, while...

A New Family of Anionic FeIII Spin Crossover Complexes Featuring a Weak-Field N2 O4 Coordination Octahedron

2015 ◽  
Vol 22 (4) ◽  
pp. 1253-1257 ◽  
Author(s):  
Kazuyuki Takahashi ◽  
Kiko Kawamukai ◽  
Mitsunobu Okai ◽  
Tomoyuki Mochida ◽  
Takahiro Sakurai ◽  
...  
Keyword(s):  
Spin Crossover ◽  
Weak Field ◽  
New Family ◽  
Spin Crossover Complexes

Relevance of supramolecular interactions, texture and lattice occupancy in the designer iron(II) spin crossover complexes

2009 ◽  
Vol 182 (6) ◽  
pp. 1365-1376 ◽  
Author(s):  
Anil D. Naik ◽  
Bernard Tinant ◽  
Kai Muffler ◽  
Juliusz A. Wolny ◽  
Volker Schünemann ◽  
...  
Keyword(s):  
Spin Crossover ◽  
Supramolecular Interactions ◽  
Spin Crossover Complexes

Asymmetric Design of Spin-Crossover Complexes to Increase the Volatility for Surface Deposition

2021 ◽  
Author(s):  
Miguel Gakiya-Teruya ◽  
Xuanyuan Jiang ◽  
Duy Le ◽  
Ökten Üngör ◽  
Abdullah J. Durrani ◽  
...  
Keyword(s):  
Spin Crossover ◽  
Surface Deposition ◽  
Spin Crossover Complexes

Targeted structural modification of spin crossover complexes: pyridine vs pyrazine

2017 ◽  
Vol 30 (4) ◽  
pp. 296-304 ◽  
Author(s):  
Humphrey L. C. Feltham ◽  
Matthew G. Cowan ◽  
Jonathan A. Kitchen ◽  
Guy N. L. Jameson ◽  
Sally Brooker
Keyword(s):  
Structural Modification ◽  
Spin Crossover ◽  
Spin Crossover Complexes

scholarly journals Энергетический спектр и оптическое поглощение эндоэдральных комплексов Er-=SUB=-2-=/SUB=-C-=SUB=-2-=/SUB=-@C-=SUB=-90-=/SUB=- на основе изомеров N 21 и N 44

2021 ◽  
Vol 129 (9) ◽  
pp. 1111
Author(s):  
А.И. Мурзашев ◽  
А.П. Жуманазаров ◽  
М.Ю. Кокурин
Keyword(s):  
Experimental Data ◽  
Charge Transfer ◽  
Optical Absorption ◽  
Absorption Spectra ◽  
Coulomb Interaction ◽  
Energy Spectra ◽  
Optical Absorption Spectra ◽  
Endohedral Complexes

The article simulates the optical absorption spectra (OAS) of endohedral complexes Er2C2 @ C90 based on isomers No. 44 (C2) No. 21 (C1) of fullerene C90. For this purpose, the energy spectra of the indicated isomers have been calculated. The calculation was carried out within the framework of two models. Within the framework of the first model, which is traditional, only hops of π-electrons from site to site were taken into account (the integral of hopping to the nearest sites B ~ -2.6 eV). Within the framework of the second model, developed in a series of our works [1-5], in addition to hopping from site to site (the integral of hopping to the nearest sites B ~ -1.0 eV), the intrasite Coulomb interaction (ICCI) of π-electrons was also taken into account (the integral of the Coulomb interaction U ~ 7.0 eV). Comparison of the OSS curves obtained by us with the experimental data [5] convincingly indicates that the second model adequately describes the OSS of the endohedral Er2C2 @ C90 complexes based on the investigated isomers. The magnitude of charge transfer from the Er2C2 system to the fullerene shell turned out to be -4e.

scholarly journals CASPT2 molecular geometries of Fe(II) spin-crossover complexes

2021 ◽  
Author(s):  
Brian A. Finney ◽  
Sabyasachi Roy Chowdhury ◽  
Clara Kirkvold ◽  
Bess Vlaisavljevich
Keyword(s):  
Spin Crossover ◽  
Spin Crossover Complexes ◽  
Analytical Gradients

Using fully internally contracted (FIC)-CASPT2 analytical gradients, geometry optimizations of spin-crossover complexes are reported. This approach is tested on a series of Fe(II) complexes with different sizes, ranging from 13...

Preparation of dihydroquinazoline carbohydrazone Fe(ii) complexes for spin crossover

2016 ◽  
Vol 40 (5) ◽  
pp. 4534-4542 ◽  
Author(s):  
Fu-Xing Shen ◽  
Wei Huang ◽  
Takashi Yamamoto ◽  
Yasuaki Einaga ◽  
Dayu Wu
Keyword(s):  
Spin Crossover ◽  
Spin Crossover Complexes

Mononuclear spin-crossover complexes of dihydroquinazoline derivatives were synthesized to enable the spin crossover phenomenon via the variation of the solvent, anion and substituent.

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