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B−Hb•••π interaction in borane-graphene complexes: Coronene as a case study

Abstract

Abstract: B−Hb•••π interactions in the complexes formed between boranes (diborane-6, tetraborane-10 and pentaborane-9) and model graphene (coronene) system are studied in the light of density functional theory. Stabilization energies are calculated and the complexes are predicted to be stable in both gas and solvent phases. Thermochemical analysis also predicts the feasibility of such complexes. Presence of dopants such as N/B/BN on coronene moiety significantly affects the stabilization energy of the complexes depending upon the number of dopants. HOMO energy of the complexes successfully predicts their stability. Presence of solvent phase does not impart any substantial effect on the stability of the complex formed. Absorption spectra of free coronene unit (undoped/doped) and their respective complexes are found to be similar.

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Publication details

The article was received on 05 Jan 2017, accepted on 17 May 2017 and first published on 18 May 2017


Article type: Paper
DOI: 10.1039/C7NJ00057J
Citation: New J. Chem., 2017, Accepted Manuscript
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    B−Hb•••π interaction in borane-graphene complexes: Coronene as a case study

    B. Saha and P. K. Bhattacharyya, New J. Chem., 2017, Accepted Manuscript , DOI: 10.1039/C7NJ00057J

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