| Autor: |
Ali, Ibrahim, Ahmed, Benzir, Bezbaruah, Mrinal J., Barukial, Pratyashee, Upadhyaya, Madhab, Bezbaruah, Bipul |
| Předmět: |
|
| Zdroj: |
Rasayan Journal of Chemistry; Apr-Jun2022, Vol. 15 Issue 2, p1190-1201, 12p |
| Abstrakt: |
Fused aromatic systems with homo and heterodimer stacked conformation shows effective π-π interactions in the gas phase. Here, we have investigated the π-π stacking interaction of some fused aromatic rings (viz. α-naphthol, β-naphthol, naphthalene etc.) and tried to make their stacked dimers to analyze the actual stacking interaction for different conformations. All these stacked models show strong stacking interaction between the homo dimer of such fused ring systems. It is also an important aspect to analyze the strength of stacking interaction energy with a thin fused dimer of aryl systems. All kinds of interaction energies including the electron-electron correlation energy can be calculated properly by using the appropriate DFT method. Herein, the stacking interaction energy of the stacked systems of naphthalene, α-naphthol, and β-naphthol has been accounted by using the M062X method. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
