Global Stringy Orbifold Cohomology, K-Theory and de Rham Theory

Reactivity and stability of aromatic car

Reactivity and stability of aromatic carbonyl compounds using density functional theory-based local and global reactivity descriptors

✍ R. K. Roy; K. Choho; F. De Proft; P. Geerlings 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 85 KB

The reactivity of acetaldehyde and some aromatic aldehydes towards acid-catalysed oxygen-18 exchange reactions with H 2 O 18 was studied using the density functional theory (DFT)-based reactivity descriptors local softness and local hardness. Local softness is used to predict the preferable reactive