The use of density functional theory-based reactivity descriptors in molecular similarity calculations
β Scribed by Greet Boon; Frank De Proft; Wilfried Langenaeker; Paul Geerlings
- Book ID
- 108312590
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 80 KB
- Volume
- 295
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
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
The theory for the calculation of magnetisabilities using current density functional theory, which follows from the original theory of Vignale, Rasolt and Geldart, has been implemented. We present an initial application of this theory to the set of small molecules HZ, HF, Nz. CO, H20, and NH3.