Category archives: DIPC Computational and Theoretical Chemistry

Are inorganic nanothreads possible? The case for borazine-based ones

Are inorganic nanothreads possible? The case for borazine-based ones

ChemistryDIPC Computational and Theoretical Chemistry

By DIPC

Nanothreads are one-dimensional covalently bonded materials, with all “backbone” bonds saturated in the organic sense, the first of which was made from polymerization of benzene in the solid state. Nanothreads are thicker than conventional hydrocarbon polymers such as polyethylene and thinner than traditional nanowires: as ladder polymers, they are examples of the thinnest possible rigid […]

First reported case of hydrosilane activation mediated by hydrogen quantum tunnelling

First reported case of hydrosilane activation mediated by hydrogen quantum tunnelling

DIPC Computational and Theoretical Chemistry

By DIPC

A kinetic isotope effect (KIE) has been observed for the generation of hydrogen from the hydrolysis of a hydrosilane catalysed by a silyl-iridium(III) complex. This and other experimental evidence together with theoretical calculations have been used to demonstrate the participation of hydrogen quantum tunnelling in this catalytic process. KIE is a phenomenon associated with isotopically […]

Ideal furan and thiophene nanothreads

Ideal furan and thiophene nanothreads

DIPC Computational and Theoretical Chemistry

By DIPC

Nanothreads are one-dimensional nanomaterials composed of a primarily sp 3 hydrocarbon backbone, typically formed through the compression of small molecules to high pressures. In 2015, it was found that the slow room-temperature compression of benzene produced crystalline, one-dimensional polymers composed of diamond-like bonds. These diamondoid materials that border nanotubes and polymers are predicted to possess […]

Lanthanide-lanthanide bonding as the basis of next-generation powerful permanent magnets

Lanthanide-lanthanide bonding as the basis of next-generation powerful permanent magnets

ChemistryDIPC Computational and Theoretical ChemistryMaterials

By DIPC

If we are asked what a metal is, most likely we would think almost automatically in those elements that we see as lustrous solids, good conductors of heat and electricity, that tend to form positive ions, and with a particular chemical bond that keep metal atoms in place, the metallic bond. And all of this […]

Highly ordered nanothread products using heteroatoms

Highly ordered nanothread products using heteroatoms

ChemistryDIPC Computational and Theoretical ChemistryMaterials

By DIPC

Nanothreads are one-dimensional nanomaterials composed of a primarily sp 3 hydrocarbon backbone, typically formed through the compression of small molecules to high pressures. In 2015, it was found that the slow room-temperature compression of benzene produced crystalline , one-dimensional polymers composed of diamond-like bonds. These diamondoid materials that border nanotubes and polymers are predicted to […]

Heavy-atom-free triplet sensitizers with predictable properties

Heavy-atom-free triplet sensitizers with predictable properties

ChemistryDIPC Computational and Theoretical Chemistry

By DIPC

An atomic state in which two spin angular momenta of electrons cancel each other, resulting in zero net spin, is called a singlet. If the angular momenta combine to give a total non-zero spin, then that state is called a triplet. A triplet state usually has lower, sometimes substantially lower, energy than a singlet. Importantly […]

A path to systematically bridge the gap between molecular properties and solid-state material performance

A path to systematically bridge the gap between molecular properties and solid-state material performance

DIPC Computational and Theoretical Chemistry

By DIPC

Cromophores are generally groups of atoms having delocalized electrons. Covalent assemblies of conjugated organic chromophores provide the opportunity to engineer new excited states with novel properties. A team of researchers has now used a novel cage architecture for creating them. The properties of organic electronic materials being determined by the interactions between their conjugated subunits […]

The large aromatic nanoring that wasn’t

The large aromatic nanoring that wasn’t

DIPC Computational and Theoretical Chemistry

By DIPC

Aromaticity is a property of cyclic (ring-shaped), planar (flat) structures with π bonds in resonance (those containing delocalized electrons) that gives increased stability compared to other geometric or connective arrangements with the same set of atoms. Aromatic rings are very stable and do not break apart easily. An aromatic ring contains a set of covalently […]