Buckybowls as adsorbents for CO2, CH4, and C2H2: Binding and structural insights from computational study

Noncovalent functionalization of buckybowls sumanene (S), corannulene (R), and coronene (C) with greenhouse gases (GGs) such as CO2, CH4 (M), and C2H2 (A) has been studied using hybrid density functional theory. The propensity and preferences of these small molecules to interact with the concave and...

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Veröffentlicht in:	Journal of computational chemistry 2016-01, Vol.37 (3), p.366-377
Hauptverfasser:	Hussain, M. Althaf, Vijay, Dolly, Sastry, G. Narahari
Format:	Artikel
Sprache:	eng
Schlagworte:	adsorption buckybowls capture curvature dispersion noncovalent interactions
Online-Zugang:	Volltext
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