Organic triplets as free radical pairs: Everything old is new again

Article Chemistry, Physical

Simple and efficient visualization of aromaticity: bond currents calculated from NICS values

Eno Paenurk et al.

Summary: Aromaticity is a fundamental concept in chemistry, and the new method NICS2BC uses simple and inexpensive NICS calculations to generate information-rich and easily-interpreted bond-current graphs. This method successfully identifies ring-current patterns in difficult cases and provides deeper insight into local aromaticity trends.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

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Article Chemistry, Multidisciplinary

Prediction of Spin Density, Baird-Antiaromaticity, and Singlet-Triplet Energy Gap in Triplet-State Polybenzenoid Systems from Simple Structural Motifs

Greta Markert et al.

Summary: The study examines the relationship between the structure of polybenzenoid hydrocarbons (PBHs) and their spin-density distribution and aromatic character in the first triplet excited state. Classifying PBHs reveals regularities, leading to the development of guidelines for predicting the location of spin and paratropicity, as well as the singlet-triplet energy gap in larger PBHs.

CHEMISTRY-A EUROPEAN JOURNAL (2021)

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Article Chemistry, Physical

Acenes and phenacenes in their lowest-lying triplet states. Does kinked remain more stable than straight?

Ricardo Pino-Rios et al.

Summary: This study using unrestricted density functional theory calculations reveals that as the number of rings increases, phenacenes become more stable than acenes in their T-1 states. Analysis shows that the structures in phenacenes contribute more to aromaticity.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

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Article Chemistry, Multidisciplinary

Triplet state (anti)aromaticity of some monoheterocyclic analogues of benzene, naphthalene and anthracene

Marija Baranac-Stojanovic et al.

Summary: The study investigates the aromaticity-antiaromaticity switch during the singlet-triplet transition of important monoheterocycles derived from benzene, naphthalene, and anthracene. It was found that spin delocalization leads to antiaromaticity, while spin density localization on a ring or heteroatom reduces global and local antiaromaticity. Silicon-containing compounds exhibit the lowest singlet-triplet energy gaps.

NEW JOURNAL OF CHEMISTRY (2021)

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Review Chemistry, Physical