Calculations of magnetic properties. IV. Electron‐correlated magnetizabilities and rotational g factors for nine small molecules

1994 ◽  
Vol 100 (3) ◽  
pp. 2019-2026 ◽  
Author(s):  
Sl/awomir M. Cybulski ◽  
David M. Bishop
Keyword(s):  
Magnetic Properties ◽  
Small Molecules ◽  
G Factors

Doping MoS2 monolayer with nonmetal atoms to tune its electronic and magnetic properties, and chemical activity: a computational study

2019 ◽  
Vol 43 (15) ◽  
pp. 5766-5772 ◽  
Author(s):  
Xin Wen ◽  
Shansheng Yu ◽  
Yongcheng Wang ◽  
Yuejie Liu ◽  
Hongxia Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Small Molecules ◽  
Electronic Properties ◽  
Computational Study ◽  
Chemical Reactivity ◽  
Chemical Activity ◽  
Electronic And Magnetic Properties ◽  
Mos2 Monolayer

The introduction of heteroatom into MoS2 nanosheet can effectively tune the electronic properties and enhance its chemical reactivity towards small molecules, thus greatly widening their applications.

Confined molecules: experiment meets theory in small spaces

2020 ◽  
Vol 53 ◽  
Author(s):  
Yang Yu ◽  
Julius Rebek
Keyword(s):  
Magnetic Properties ◽  
Small Molecules ◽  
Data Storage ◽  
Transition States ◽  
Reactive Species ◽  
Bimolecular Reactions ◽  
Limited Space ◽  
Potential Applications

Abstract The behavior of molecules confined to small spaces is fascinating chemistry and lies at the heart of signaling processes in biology. Our approach to confinement is through reversible encapsulation of small molecules in synthetic containers. We show that confinement leads to amplified reactivities in bimolecular reactions, stabilization of otherwise reactive species, and limitation in motions that create new stereochemical arrangements. The isolation of molecules from solvent makes for manageable computations and has stimulated theorist to examine reaction details in the limited space. Transition states for reactions and rearrangements can be calculated, the effects of (de)solvation can be evaluated and the magnetic properties of the containers can be compared with experimental observations. Finally, we outline several potential applications, including entanglement chemistry and the use of isomers in data storage.

Coordination chemistry of polyoxo-carbocyclic compounds containing one or more neighboring oxo-groups

2014 ◽  
Vol 34 (1) ◽  
pp. 1-24 ◽  
Author(s):  
Olga Kovalchukova ◽  
Svetlana Strashnova
Keyword(s):  
Magnetic Properties ◽  
Coordination Chemistry ◽  
Hydrogen Bonds ◽  
Metal Complexes ◽  
Small Molecules ◽  
Three Dimensional ◽  
Thermal Stabilities ◽  
Crystal Lattices ◽  
X Ray ◽  
Carbocyclic Compounds

AbstractThis is a review of publications concerning the results of X-ray analysis of single crystals and spectrochemical characteristics of metal complexes containing polyoxo-carbocyclic compounds with one or more neighboring oxo-groups. The features of lattice characteristics and coordination modes, depending on the nature of the organic dianion, are shown here. The squarate anions, ${{\rm{C}}_{\rm{4}}}{\rm{O}}_{\rm{4}}^{{\rm{2 - }}}$ are predominantly involved in monodentate bridging coordination, and the derivatives containing five or six C-atoms in the cycle (croconate and rhodizonate anions) usually form bidentate chelating bridged modes. The stabilization of the crystal lattices of the metal complexes is due to the formation of hydrogen bonds and π-π stackings, which produce self-assembled three-dimensional (3D) structures with cavities and intercalation of some small molecules. The strong interlayer interactions lead to appearance of specific conductometric and magnetic properties, which together with their high thermal stabilities, make the oxocarbon complexes new and perspective materials for electronics and related areas.

AEM analysis of crystallization in Ti-based amorphous alloys

1983 ◽  
Vol 41 ◽  
pp. 270-271
Author(s):  
A.R. Pelton ◽  
A.F. Marshall ◽  
Y.S. Lee
Keyword(s):  
Magnetic Properties ◽  
Amorphous Alloys ◽  
Amorphous Materials ◽  
Isothermal Annealing ◽  
Amorphous Matrix ◽  
Nucleation And Growth ◽  
Current Interest ◽  
Amorphous Films ◽  
Electrical And Magnetic Properties

Amorphous materials are of current interest due to their desirable mechanical, electrical and magnetic properties. Furthermore, crystallizing amorphous alloys provides an avenue for discerning sequential and competitive phases thus allowing access to otherwise inaccessible crystalline structures. Previous studies have shown the benefits of using AEM to determine crystal structures and compositions of partially crystallized alloys. The present paper will discuss the AEM characterization of crystallized Cu-Ti and Ni-Ti amorphous films.Cu60Ti40: The amorphous alloy Cu60Ti40, when continuously heated, forms a simple intermediate, macrocrystalline phase which then transforms to the ordered, equilibrium Cu3Ti2 phase. However, contrary to what one would expect from kinetic considerations, isothermal annealing below the isochronal crystallization temperature results in direct nucleation and growth of Cu3Ti2 from the amorphous matrix.

Microstructure in soft magnetic E3 (S1, Al) (Sendust) alloys

1988 ◽  
Vol 46 ◽  
pp. 770-771
Author(s):  
June D. Kim
Keyword(s):  
Electron Microscopy ◽  
Magnetic Properties ◽  
Ternary Phase Diagram ◽  
Vertical Tube ◽  
Vacuum Induction Melting ◽  
Induction Melting ◽  
Soft Magnetic ◽  
Quenching Temperature ◽  
Thin Foils ◽  
Vertical Tube Furnace

Iron-base alloys containing 8-11 wt.% Si, 4-8 wt.% Al, known as “Sendust” alloys, show excellent soft magnetic properties. These magnetic properties are strongly dependent on heat treatment conditions, especially on the quenching temperature following annealing. But little has been known about the microstructure and the Fe-Si-Al ternary phase diagram has not been established. In the present investigation, transmission electron microscopy (TEM) has been used to study the microstructure in a Sendust alloy as a function of temperature.An Fe-9.34 wt.% Si-5.34 wt.% Al (approximately Fe3Si0.6Al0.4) alloy was prepared by vacuum induction melting, and homogenized at 1,200°C for 5 hrs. Specimens were heat-treated in a vertical tube furnace in air, and the temperature was controlled to an accuracy of ±2°C. Thin foils for TEM observation were prepared by jet polishing using a mixture of perchloric acid 15% and acetic acid 85% at 10V and ∼13°C. Electron microscopy was performed using a Philips EM 301 microscope.

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