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B–Hb⋯π interaction in borane–graphene complexes: coronene as a case study

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Abstract

B–Hb⋯π interactions in the complexes formed between boranes (diborane-6, tetraborane-10 and pentaborane-9) and a 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. The presence of dopants such as N/B/BN on the coronene moiety significantly affects the stabilization energy of the complexes depending upon the number of dopants. The HOMO energy of the complexes successfully predicts their stability. The presence of a solvent phase does not impart any substantial effect on the stability of the complex formed. The absorption spectra of the free coronene units (undoped/doped) and their respective complexes are found to be similar.

Graphical abstract: B–Hb⋯π interaction in borane–graphene complexes: coronene as a case study

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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, Advance Article
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    B–Hb⋯π interaction in borane–graphene complexes: coronene as a case study

    B. Saha and P. Kr. Bhattacharyya, New J. Chem., 2017, Advance Article , DOI: 10.1039/C7NJ00057J

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