Backbone-controlled LUMO energy induces intramolecular C–H activation in ortho-bis-9-borafluorene-substituted phenyl and o-carboranyl compounds leading to …

J Krebs, A Häfner, S Fuchs, X Guo, F Rauch… - Chemical …, 2022 - pubs.rsc.org
The choice of backbone linker for two ortho-bis-(9-borafluorene) s has a great influence on
the LUMO located at the boron centers and, therefore, the reactivity of the respective …

Black Bioinks from Superstructured Carbonized Lignin Particles

BD Mattos, N Jäntti, S Khakalo, Y Zhu… - Advanced Functional …, 2023 - Wiley Online Library
A renewable source of carbon black is introduced by the processing of lignin from agro‐
forestry residues. Lignin side streams are converted into spherical particles by direct …

Predicting the HOMO-LUMO gap of benzenoid polycyclic hydrocarbons via interpretable machine learning

F Zheng, Z Zhu, J Lu, Y Yan, H Jiang, Q Sun - Chemical Physics Letters, 2023 - Elsevier
While the experimental investigations and quantum chemistry methods have made
significant progress on the exploration of electronic properties of benzenoid polycyclic …

PAH335–A diverse database of highly accurate CCSD (T) isomerization energies of 335 polycyclic aromatic hydrocarbons

A Karton, B Chan - Chemical Physics Letters, 2023 - Elsevier
We obtain CCSD (T) isomerization energies for 335 polycyclic aromatic hydrocarbons by
means of the G4 (MP2) thermochemical protocol. We use this large and diverse dataset of …

Morphology and electronic properties of incipient soot by scanning tunneling microscopy and spectroscopy

S Veronesi, M Commodo, L Basta, G De Falco… - Combustion and …, 2022 - Elsevier
Soot nucleation is one of the most complex and debated steps of the soot formation process
in combustion. In this work, we used scanning tunneling microscopy (STM) and …

Mechanistic Implications of the Varying Susceptibility of PAHs to Pyro-Catalytic Treatment as a Function of Their Ionization Potential and Hydrophobicity

SB Denison, P Jin, K Zygourakis… - Environmental …, 2024 - ACS Publications
Transition metal catalysts in soil constituents (eg, clays) can significantly decrease the
pyrolytic treatment temperature and energy requirements for efficient removal of polycyclic …

Optical properties of polycyclic aromatic hydrocarbon clusters with oxygenated substitutions: A theoretical analysis

Y Xu, H Wang, X Chang, A Fuentes… - The Journal of …, 2022 - ACS Publications
The introduction of functional groups at high coverage levels can have significant impacts on
the band structures of polycyclic aromatic hydrocarbon (PAH) clusters. The HOMO–LUMO …

Synthesis, computational drug likeness, DFT studies and in vitro biological activity evaluation of some heteronuclear complexes of functionalized (E)‐2‐(butan‐2 …

T Khan, I Azad, R Ahmad, S Raza… - Vietnam Journal of …, 2023 - Wiley Online Library
The dinuclear complexes of Schiff bases possess interesting structures and activity
spectrum. Five mixed metal complexes of 2‐butanone thiosemicarbazone were prepared …

Light-Induced EPR Study of Polymorphic Acene-Stipulated Transition in P3DDT:PC61BM Composite

VI Krinichnyi, EI Yudanova… - The Journal of Physical …, 2022 - ACS Publications
We report the light-induced electron paramagnetic resonance (LEPR) and optics study of
spin charge carriers initiated by light photons with the energy of 1.34–4.52 eV in the initial …

Heterogeneous Reaction of Gaseous Mercuric Chloride with Atmospherically Relevant Organic Films

AF Khalizov, N Mao - ACS Earth and Space Chemistry, 2023 - ACS Publications
Uptake by atmospheric aerosols is an important step in the deposition and photoreduction of
gaseous oxidized mercury (GOM). The aerosols contain a broad range of inorganic and …