Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …
elusive, computational methods─ ranging from techniques based in classical and quantum …
Mixed ionic and electronic conduction in small-molecule semiconductors
Small-molecule organic semiconductors have displayed remarkable electronic properties
with a multitude of π-conjugated structures developed and fine-tuned over recent years to …
with a multitude of π-conjugated structures developed and fine-tuned over recent years to …
Polycyclic aromatic hydrocarbon-based organic semiconductors: ring-closing synthesis and optoelectronic properties
Q Li, Y Zhang, Z Xie, Y Zhen, W Hu… - Journal of Materials …, 2022 - pubs.rsc.org
Polycyclic aromatic hydrocarbons (PAHs) as a typical class of organic semiconductors
demonstrate unique optical, electrical, magnetic and other interesting properties due to their …
demonstrate unique optical, electrical, magnetic and other interesting properties due to their …
Tetra‐tert‐butyl‐s‐indacene is a Bond‐Localized C2h Structure and a Challenge for Computational Chemistry
Whether tetra‐tert‐butyl‐s‐indacene is a symmetric D2h structure or a bond‐alternating C2h
structure remains a standing puzzle. Close agreement between experimental and computed …
structure remains a standing puzzle. Close agreement between experimental and computed …
Recent Progress in High Linearly Fused Polycyclic Conjugated Hydrocarbons (PCHs, n > 6) with Well‐Defined Structures
Although polycyclic conjugated hydrocarbons (PCHs) and their analogues have gained
great progress in the fields of organic photoelectronic materials, the in‐depth study on …
great progress in the fields of organic photoelectronic materials, the in‐depth study on …
Polycyclic Hydrocarbons from [4n]Annulenes: Correlation versus Hybridization Forces in the Formation of Diradicaloids
S Moles Quintero, MM Haley… - Angewandte Chemie …, 2022 - Wiley Online Library
The conceptual connections between [4n] Hückel antiaromaticity, disjoint orbitals,
correlation energy, pro‐aromaticity and diradical character for a variety of extended π …
correlation energy, pro‐aromaticity and diradical character for a variety of extended π …
s-Indacene Revisited: Modular Synthesis and Modulation of Structures and Molecular Orbitals of Hexaaryl Derivatives
SJ Jhang, J Pandidurai, CP Chu… - Journal of the …, 2023 - ACS Publications
Though s-indacene is an intriguing antiaromatic hydrocarbon of 12 π-electrons, it has been
underrepresented due to the lack of efficient and versatile methods to prepare stable …
underrepresented due to the lack of efficient and versatile methods to prepare stable …
Recent progress in open-shell organic conjugated materials and their aggregated states
S Dong, Z Li - Journal of Materials Chemistry C, 2022 - pubs.rsc.org
In the last few decades, open-shell organic materials have attracted great attention from
scientists due to their new chemical and physical properties, as well as their possible …
scientists due to their new chemical and physical properties, as well as their possible …
[HTML][HTML] Engineering the HOMO–LUMO gap of indeno [1, 2-b] fluorene
R Casares, Á Martínez-Pinel… - Journal of Materials …, 2022 - pubs.rsc.org
A direct, efficient and versatile strategy for the modulation of optoelectronic and magnetic
properties of indeno [1, 2-b] fluorene has been developed. 4-Substituted-2, 6 …
properties of indeno [1, 2-b] fluorene has been developed. 4-Substituted-2, 6 …
A Tale of Two Isomers: Enhanced Antiaromaticity/Diradical Character versus Deleterious Ring‐Opening of Benzofuran‐fused s‐Indacenes and Dicyclopenta[b,g] …
We examine the effects of fusing two benzofurans to s‐indacene (indacenodibenzofurans,
IDBFs) and dicyclopenta [b, g] naphthalene (indenoindenodibenzofurans, IIDBFs) to control …
IDBFs) and dicyclopenta [b, g] naphthalene (indenoindenodibenzofurans, IIDBFs) to control …