Deciphering the detection and electrochemical sensing of the environmental pollutant CO gas with Ga12As12 and Al12As12 nanostructured materials: an insight from first-principle calculations

Journal of Materials Science, Год журнала: 2024, Номер 59(11), С. 4548 - 4570

Опубликована: Март 1, 2024

Язык: Английский

Diels–Alder Cycloaddition of Cyclopentadiene to C₆₀ and Si₆₀ and Their Endohedral Li⁺ Counterparts

The Journal of Physical Chemistry A, Год журнала: 2025, Номер unknown

Опубликована: Янв. 27, 2025

Both silicon and carbon are elements located in group 14 on the periodic table. Despite some similarities between these two elements, differences reactivity important, whereas is a central element all known forms of life, barely found biological systems. Here, we investigate Diels-Alder cycloaddition reaction cyclopentadiene (CP) cyclopentasildiene (CPSi) with fullerenes C60, Li+@C60, Si60, Li+@Si60 using density functional theory methods. The results reveal distinct kinetic thermodynamic trends that govern selectivity. For [6,6] pathway kinetically thermodynamically favored, for [5,6] preferred but not kinetically. introduction lithium cations increases both C60 Si60. Energy decomposition analysis (EDA) unveils importance components interaction energy CPSi corresponding fullerenes. findings provide insights into interplay electronic structure, substrate reactivity, fullerene electrophilicity reactions.

Язык: Английский

Design, Structural Analysis, Hirshfeld Surface Study, and Molecular Docking of an o-Dianisidine-Based Compound for Pharmaceutical Applications

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142539 - 142539

Опубликована: Апрель 1, 2025

Язык: Английский