Impact of metal-alkoxide functionalized linkers on H2 binding: A density functional study

The effect of metal-alkoxide functionalization of different organic linkers on the H-2 binding is investigated employing DFT approach. While analyzing the H-2 binding interaction of magnesium-alkoxide modified benzene, naphthalene, anthracene and pyrene linkers, we find their comparable affinity toward H-2 molecules. Six-member alkoxide ring containing naphthalene and pyrene systems interact with the H-2 molecules in a comparatively better way than their five-member analogues. AIM, NBO and LMO-EDA analyses have been performed to comprehend the bonding nature between Mg center and the H-2 molecules. Polarization along with the charge transfer interactions play significant role in stabilizing the systems. (C) 2016 Elsevier B.V. All rights reserved.