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Relationships between some calculated NMR data and π-π stacking binding energies in complexes involved substituted-coronenes, Benzene, and Hexafluorobenzene


 
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1. Title Title of document Relationships between some calculated NMR data and π-π stacking binding energies in complexes involved substituted-coronenes, Benzene, and Hexafluorobenzene
 
2. Creator Author's name, affiliation, country Pouya Karimi; University of Zabol P.O. Box 538-98615, Zabol, Iran Phone: +985431232186; Iran, Islamic Republic of
 
3. Subject Discipline(s)
 
3. Subject Keyword(s) coronene; π-π stacking; charge transfer; π electron cloud; coupling constant
 
4. Description Abstract

The π-π stacking interactions in the Ben||substituted-coronene and HFBen||substituted-coronene complexes was studied using the computational quantum chemistry methods (where Ben and HFBen are Benzene and Hexafluorobenzene, || denotes π-π stacking interaction, substituted-coronene is coronene molecule which substituted with four X groups, and X= NH2, CH3, OH, H, F, CN, and NO). The results reveal effects of substituents and opposite nature of Ben and HFBen on the π-π stacking interactions in complexes which direct electrostatic interactions of substituents on one ring don’t manipulate π electron cloud of the other ring. Electron-withdrawing/electron-donating substituents lead to better binding energies in the Ben||substituted-coronene/HFBen||substituted-coronene complexes. Atoms in molecules (AIM) analysis and charge transfer (CT) effects, also relationships between through-space spin-spin coupling constants, JC-C and JC-F, and π-π stacking binding energies were studied in the Ben||substituted-coronene and HFBen||substituted-coronene complexes.
 
5. Publisher Organizing agency, location
 
6. Contributor Sponsor(s)
 
7. Date (YYYY-MM-DD) 12-01-2016
 
8. Type Status & genre Peer-reviewed Article
 
8. Type Type
 
9. Format File format PDF
 
10. Identifier Uniform Resource Identifier https://revues.imist.ma/index.php/morjchem/article/view/3266
 
10. Identifier Digital Object Identifier (DOI) https://doi.org/10.48317/IMIST.PRSM/morjchem-v4i1.3266
 
11. Source Title; vol., no. (year) Moroccan Journal of Chemistry; Vol 4, No 1 (2016)
 
12. Language English=en en
 
13. Relation Supp. Files
 
14. Coverage Geo-spatial location, chronological period, research sample (gender, age, etc.)
 
15. Rights Copyright and permissions Copyright (c)