Effects of structure and number of Heteroatom on the π-π stacking interactions of benzene with N-substituted coronenes: A theoretical study
Journal Title: Iranian Chemical Communication - Year 2014, Vol 2, Issue 3
Abstract
Stability of the π-π stacking interactions in the Ben||N-substituted-coronene complexes was studied using the computational quantum chemistry methods (where Ben is benzene and || denotes π-π stacking interaction, and N-substituted-coronene is coronene molecule which substituted with different number of N atoms). The results reveal simultaneous effects of structure and number of Heteroatom on the π-π stacking interactions with N-substituted-coronenes. Changing the number of Heteroatom N in N-substituted-coronenes and substitution of 8N-coronene with electron-withdrawing or electron-donating X groups alter the electron charge density at rings of this molecule and leads to different binding energies in the Ben||X-8N-substituted-coronene complexes. Results indicate that electron-withdrawing groups lead to higher π–π stacking binding energies compared to electron-donating ones in the Ben||X-8N-substituted-coronene complexes.
Authors and Affiliations
Pouya Karimi, Mahmoud Sanchooli
Keywords
Related Articles
- EP ID EP258498
- DOI -
- Views 115
- Downloads 0
Synthesis and characterization of termini azobenzene dendrimer
Some organic molecules can be isomerized upon photoirradiation and when accompanied by a change in the visible absorption spectrum, it is called photochromism. Azobenzenes are important part of molecular machines and nan...
ZrOCl2.8H2O@nano SiO2: a green and recyclable catalyst for the synthesis of benzimidazoles
ZrOCl2.8H2O@nano SiO2 has been synthesized for the first time via a simple procedure and characterized by SEM (scanning electron microscopy), FT-IR, and EDX (energy-dispersive X-ray) techniques. The efficiency of the pre...
QSRR models of veterinary drugs in milk in ultra-performance liquid chromatography coupled to time of flight mass spectrometry
The veterinary drugs residues are also important pollutants found in milk, since veterinary drugs are commonly used in cattle management. Considering the role of milk in human nutrition and its wide consumption throughou...
Fe3O4@silica sulfuric acid nanoparticles as a potent and recyclable solid acid catalyst for the synthesis of indole derivatives
Fe3O4 magnetic nanoparticles were synthesized by co-precipitation of Fe2+ and Fe3+ in aqueous NaOH. Then silica was coated on the obtained nanoparticles and the whole composite was functionalized with chlorosulfonic acid...
Green and efficient synthesis of functionalized 3-amino-2-oxofuranes using trityl chloride
Extremely facile and efficient procedure has been developed for the synthesis of alkyl 2,5-dihydro-2-oxo-5-aryl-3-(arylamino) furan-4-carboxylate in the presence of trityl chloride (TrCl) as an organic catalyst in ethano...