Bond order in TiS2and FeTiS2

AbstractIonic liquids crystals belong to a special class of ionic liquids that exhibit thermotropic liquid-crystalline behavior. Recently, dicationic ionic liquid crystals have been reported with a cation containing two single-charged ions covalently linked by a spacer. In ionic liquid crystals, electrostatic and hydrogen bonding interactions in ionic sublayer and van der Waals interaction in hydrophobic domains are the main forces contributing to the mesophase stabilization and determining the molecular orientational order and conformation. How these properties in dicationic materials are compared to those in conventional monocationic analogs? We address this question using a combination of advanced NMR methods and DFT analysis. Dicationic salt 3,3′-(1,6-hexanediyl)bis(1-dodecylimidazolium)dibromide was studied. Local bond order parameters of flexible alkyl side chains, linker chain, and alignment of rigid polar groups were analyzed. The dynamic spacer effectively “decouples” the motion of two ionic moieties. Hence, local order and alignment in dicationic mesophase were similar to those in analogous single-chain monocationic salts. Bond order parameters in the side chains in the dicationic smectic phase were found consistently lower compared to double-chain monocationic analogs, suggesting decreasing contribution of van der Waals forces. Overall dication reorientation in the smectic phase was characterized by low values of orientational order parameter S. With increased interaction energy in the polar domain the layered structure is stabilized despite less ordered dications. The results emphasized the trends in the orientational order in ionic liquid crystals and contributed to a better understanding of interparticle interactions driving smectic assembly in this and analogous ionic mesogens.

DFT Study of Electronic Structure and Optical Properties of Kaolinite, Muscovite, and Montmorillonite

Crystals ◽

10.3390/cryst11060618 ◽

2021 ◽

Vol 11 (6) ◽

pp. 618

Author(s):

Layla Shafei ◽

Puja Adhikari ◽

Wai-Yim Ching

Keyword(s):

Mechanical Properties ◽

Optical Properties ◽

Electronic Structure ◽

Hydrogen Bonds ◽

Clay Minerals ◽

Clay Mineral ◽

Bond Order ◽

Deep Understanding ◽

Pharmaceutical Applications ◽

Structure Properties

Clay mineral materials have attracted attention due to their many properties and applications. The applications of clay minerals are closely linked to their structure and composition. In this paper, we studied the electronic structure properties of kaolinite, muscovite, and montmorillonite crystals, which are classified as clay minerals, by using DFT-based ab initio packages VASP and the OLCAO. The aim of this work is to have a deep understanding of clay mineral materials, including electronic structure, bond strength, mechanical properties, and optical properties. It is worth mentioning that understanding these properties may help continually result in new and innovative clay products in several applications, such as in pharmaceutical applications using kaolinite for their potential in cancer treatment, muscovite used as insulators in electrical appliances, and engineering applications that use montmorillonite as a sealant. In addition, our results show that the role played by hydrogen bonds in O-H bonds has an impact on the hydration in these crystals. Based on calculated total bond order density, it is concluded that kaolinite is slightly more cohesive than montmorillonite, which is consistent with the calculated mechanical properties.

Bond-bond correlations, gap relations and thermodynamics of spin-1/2 chains with spin-Peierls transitions and bond-order-wave phases

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2020.167472 ◽

2021 ◽

Vol 519 ◽

pp. 167472

Author(s):

Sudip Kumar Saha ◽

Manoranjan Kumar ◽

Zoltán G. Soos

Keyword(s):

Bond Order

Oxygen-assisted cleavage of OH, NH, and CH bonds on transition metal surfaces: bond-order-conservation-Morse-potential analysis

Surface Science ◽

10.1016/0039-6028(92)90979-g ◽

1992 ◽

Vol 268 (1-3) ◽

pp. 397-405 ◽

Cited By ~ 44

Author(s):

Evgeny Shustorovich ◽

Alexis T. Bell

Keyword(s):

Transition Metal ◽

Metal Surfaces ◽

Bond Order ◽

Morse Potential ◽

Potential Analysis ◽

Transition Metal Surfaces

ChemInform Abstract: BOND ORDER METHODS FOR CALCULATING ISOTOPE EFFECTS IN ORGANIC REACTIONS

Chemischer Informationsdienst ◽

10.1002/chin.198505355 ◽

1985 ◽

Vol 16 (5) ◽

Author(s):

L. B. SIMS ◽

D. E. LEWIS

Keyword(s):

Bond Order ◽

Isotope Effects ◽

Organic Reactions

A new compound containing the tetrasulfatodimolybdenum anion with the bond order for 3.5

Inorganic Chemistry ◽

10.1021/ic50194a051 ◽

1979 ◽

Vol 18 (4) ◽

pp. 1159-1161 ◽

Cited By ~ 7

Author(s):

Avi Bino ◽

F. Albert Cotton

Keyword(s):

Bond Order

The largest angle generalization of the rotating bond order potential: Three different atom reactions

The Journal of Chemical Physics ◽

10.1063/1.475836 ◽

1998 ◽

Vol 108 (10) ◽

pp. 3886-3896 ◽

Cited By ~ 41

Author(s):

A. Laganà ◽

G. Ochoa de Aspuru ◽

E. Garcia

Keyword(s):

Bond Order ◽

Bond Order Potential

Modeling of metal–oxide semiconductor: Analytical bond-order potential for cupric oxide

Chinese Physics B ◽

10.1088/1674-1056/23/4/047103 ◽

2014 ◽

Vol 23 (4) ◽

pp. 047103

Author(s):

Kun Li ◽

Wen Yang ◽

Ji-Lin Wei ◽

Shi-Wen Du ◽

Yong-Tang Li

Keyword(s):

Metal Oxide ◽

Bond Order ◽

Cupric Oxide ◽

Metal Oxide Semiconductor ◽

Oxide Semiconductor ◽

Bond Order Potential