Accurate prediction of Pressure and Temperature T1/2 Variation in Solid State Spin Crossover by Ab Initio Methods: the [CoII(dpzca)2] case

2021 ◽  
Author(s):  
Luca Bondì ◽  
Sally Brooker ◽  
Federico Totti
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
First Principles ◽  
Spin Crossover ◽  
Second Order ◽  
Accurate Prediction ◽  
Ab Initio Methods ◽  
State Spin

Spin crossover (SCO) is among the most complicated second-order transitions to be modelled from first principles; especially solid state SCO with the added complexity of (a) interacting molecules and (b)...

Solid-State Spin Crossover of Ni(II) in a Bioinspired N3S2Ligand Field

2011 ◽  
Vol 133 (15) ◽  
pp. 5644-5647 ◽  
Author(s):  
Huaibo Ma ◽  
Jeffrey L. Petersen ◽  
Victor G. Young ◽  
Gordon T. Yee ◽  
Michael P. Jensen
Keyword(s):  
Solid State ◽  
Spin Crossover ◽  
State Spin

Supramolecular assemblies based on Fe8L12 cubic metal–organic cages: synergistic adsorption and spin-crossover properties

2020 ◽  
Vol 49 (14) ◽  
pp. 4220-4224
Author(s):  
Hui-Shu Lu ◽  
Wang-Kang Han ◽  
Xiaodong Yan ◽  
Ya-Xin Xu ◽  
Hai-Xia Zhang ◽  
...  
Keyword(s):  
Solid State ◽  
Spin Crossover ◽  
Supramolecular Assemblies ◽  
Metal Organic ◽  
State Spin

Synergistic adsorption of I2 and TTF and solid state spin-crossover behaviors were observed in supramolecular assemblies based on Fe8L12 cubic metal–organic cages.

Tetrahedral metal–organic cages with cube-like cavities for selective encapsulation of fullerene guests and their spin-crossover properties

2018 ◽  
Vol 54 (89) ◽  
pp. 12646-12649 ◽  
Author(s):  
Wang-Kang Han ◽  
Hai-Xia Zhang ◽  
Yong Wang ◽  
Wei Liu ◽  
Xiaodong Yan ◽  
...  
Keyword(s):  
Solid State ◽  
Spin Crossover ◽  
Metal Organic ◽  
State Spin

Selective encapsulation of fullerene guests and solid state spin-crossover behaviors were observed in iron(ii) tetrahedral metal–organic cages with cube-like cavities.

Cooperative Effects in Aminothiols: Acid-Base Equilibria and the Molecular Structure of 2-(N, N-Dimethylaminomethyl)thiophenol

2008 ◽  
Vol 63 (10) ◽  
pp. 1199-1203
Author(s):  
Holger Fleischer ◽  
Dieter Schollmeyer
Keyword(s):  
Molecular Structure ◽  
Aqueous Solution ◽  
Hydrogen Bond ◽  
Solid State ◽  
Ab Initio ◽  
Ab Initio Methods ◽  
Asymmetric Unit ◽  
Acid Base ◽  
Cooperative Effects ◽  
Independent Molecules

Abstract2-(N,N-Dimethylaminomethyl)thiophenol, (1, HL), is present as a non-zwitterionic aminothiol in the solid state, exhibiting an intramolecular S-H···N hydrogen bond. The S···N distances of the two independent molecules in the asymmetric unit are 2.929(10) and 3.050(10) Å. This structural feature is also present in an ab initio (MP2/6-31G*) optimized molecular structure. The investigation of the hydrogen bond by ab initio methods supports an n(N)-σ *(S-H) interaction as the reason for this bond type. On the basis of data from potentiometric acid-base titrations of a 0.01 M aqueous solution of [H2L]Cl with a 0.1 M aqueous solution of sodium hydroxide, values of 4.09±0.01 and 11.50±0.01 were obtained for pKa1 and pKa2 of [H2L]+. pKa1 is much smaller than pKa of thiophenol while pKa2 is bigger than pKa of benzyldimethylamine. The increased difference between pKa1 and pKa2 is attributed to the stabilization of HL by the intramolecular S-H···N hydrogen bond.

Auxiliary alkyl chain modulated spin crossover behaviour of [Fe(H2Bpz2)2(Cn-bipy)] complexes

2021 ◽  
Author(s):  
Yunnan Guo ◽  
Aurelian Rotaru ◽  
Helge Müller-Bunz ◽  
Grace G. Morgan ◽  
Shishen Zhang ◽  
...  
Keyword(s):  
Transition Temperature ◽  
Solid State ◽  
Spin Crossover ◽  
Alkyl Chain ◽  
Large Impact ◽  
State Spin

The length of the alkyl chain substituents employed in complexes [Fe(H2Bpz2)2(Cn-bipy)] can have a large impact on the transition temperature and solid state spin crossover profile.

The ClSeNSeCl+ cation. An unusual structurally very flexible ion adopting different solid-state structures as deduced by x-ray and ab initio methods

1993 ◽  
Vol 32 (25) ◽  
pp. 5734-5738 ◽  
Author(s):  
Matthias Broschag ◽  
Thomas M. Klapoetke ◽  
Axel Schulz ◽  
Peter S. White
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Ab Initio Methods ◽  
X Ray ◽  
Solid State Structures
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