Work

Accelerated diradical character assessment in large datasets of polybenzenoid hydrocarbons using xTB fractional occupation

Year: 2024

Type: article

Abstract: High-throughput calculation of fractional occupation numbers for the entire chemical space of PBHs containing up to 10 rings (19k molecules) reveals that approximately 7% of the molecules are identified as having diradical character.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d4cp04059g

Authors: Alexandra Wahab, Renana Gershoni-Poranne

Institutions: ETH Zurich, Laboratory of Organic Chemistry, Technion – Israel Institute of Technology

Language: English

Topic: Synthesis and Properties of Aromatic Compounds

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Funder: Branco Weiss Fellowship – Society in Science

OpenAlex ID: W4404867717

FWCI: 0.706

Cites: 55

Cited by: 5

Related to: 10