The additive properties of the electron density at the bond critical points in hydrogen-bonded complexes
✍ Scribed by Ibon Alkorta; Isabel Rozas; José Elguero
- Book ID
- 114143058
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 106 KB
- Volume
- 452
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract The aim was to investigate the relationship between the bond length and the electron density at the bond critical point in homonuclear XX and ZZ and heteronuclear CZ bonds (X = Li‐F, Z = Na‐Cl). The __d__,ρ~c~ pairs were obtained from 472 target bonds in DFT‐optimized (B3LYP/6‐311+G(
The charge-assisted hydrogen bond (CAHB) was investigated for a set of H-bridges of N-HÁ Á ÁCl type. The properties of these bonds, i.e. interaction energy and electron density measured in a specific point of the bond, were represented as functions of HÁ Á ÁCl distance. It appears that the energy of