Abstract
The interaction mechanisms of undoped, silicon- and boron-doped C20 fullerenes and 1-acetylpiperazine (1-ap) were investigated. Stability, electronic properties, influence of water on the solubility and stability, molecular parameters, descriptive vibrational bands and nuclear magnetic resonance shielding values are reported. The quantum mechanical calculations were carried out using the M06-2X functional and the 6-31G(d) basis set. It is observed that all the complexes are more stabilized in water compared to the gas phase. The most stable complex was found as silicon-doped fullerene interacting with the carbonyl edge of 1-ap releasing energy of 64.13 kcal/mol in water.
| Original language | English |
|---|---|
| Pages (from-to) | 797-804 |
| Number of pages | 8 |
| Journal | Adsorption Science and Technology |
| Volume | 36 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - 1 Feb 2018 |
Keywords
- C20
- binding energy
- density functional theory
- interaction mechanism
ASJC Scopus subject areas
- General Chemistry
- General Chemical Engineering
- Surfaces and Interfaces
Fingerprint
Dive into the research topics of 'Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine'. Together they form a unique fingerprint.Cite this
- APA
- Author
- BIBTEX
- Harvard
- Standard
- RIS
- Vancouver