Investigating the Effect of Fullerene on the Basicity of Paraphenylenediamine by using the Quantum Chemistry Methods
Journal Title: International Journal of new Chemistry - Year 2019, Vol 6, Issue 3
Abstract
In this study, paraphenylenediamine was first bonded to the fullerene and was optimized geometrically by Using the quantum chemistry methods. paraphenylenediamine was examined in the isolated state and in the fullerene-bonded state via carbon atoms. In the theoretical research, the simulation was done by the Gauss View software. Then, the bonding orbital calculation was done by using the NBO method. All the calculations were performed by the Hartree-Fock method in the 6-31G* (HF/6-31G*) level of theory and the Gauss View and Gaussian 2003 software in the gas phase. The contribution of p-orbital in the N-H bond, the natural charge and the number of valence electrons on the nitrogen atom at the site bonding to the fullerene were investigated in the isolated state and in the fullerene-bonded state. All evidence showed a decrease in the basicity of the nitrogen atom at the site of bonding to the fullerene.
Authors and Affiliations
S. Sepehr Uroomiye
Keywords
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- EP ID EP46231
- DOI https://dx.doi.org/10.22034/ijnc.2019.35130
- Views 255
- Downloads 0
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