Please use this identifier to cite or link to this item: http://lib.jncasr.ac.in:8080/jspui/handle/10572/2068
Title: Understanding guest and pressure-induced porosity through structural transition in flexible interpenetrated MOF by Raman spectroscopy
Authors: Kumari, Gayatri
Patil, N. R.
Bhadram, Venkata Srinu
Haldar, Ritesh
Bonakala, Satyanarayana
Maji, Tapas Kumar
Narayana, Chandrabhas
Keywords: Spectroscopy
metal organic framework solids
Raman spectroscopy
phase transition
density functional theory
high pressure
Metal-Organic Frameworks
Ab-Initio
Metallorganic Framework
Local-Structure
Gas-Separation
Ground-State
Co2 Uptake
Coordination
Adsorption
Spectra
Issue Date: 2016
Publisher: Wiley-Blackwell
Citation: Kumari, G.; Patil, N. R.; Bhadram, V. S.; Haldar, R.; Bonakala, S.; Maji, T. K.; Narayana, C., Understanding guest and pressure-induced porosity through structural transition in flexible interpenetrated MOF by Raman spectroscopy. Journal of Raman Spectroscopy 2016, 47 (2), 149-155 http://dx.doi.org/10.1002/jrs.4766
Journal of Raman Spectroscopy
47
2
Abstract: Interpenetrating metal organic frameworks are interesting functional materials exhibiting exceptional framework properties. Uptake or exclusion of guest molecules can induce sliding in the framework making it porous or non-porous. To understand this dynamic nature and how framework interaction changes during sliding, metal organic framework (MOF) 508 {Zn(BDC)( 4,4-Bipy)(0.5)DMF(H2O)(0.5)} was selected for study. We have investigated structural transformation in MOF-508 under variable conditions of temperature, pressure and gas loading using Raman spectroscopy and substantiated it with IR studies and density functional theory (DFT) calculations. Conformational changes in the organic linkers leading to the sliding of the framework result in changes in Raman spectra. These changes in the organic linkers are measured as a function of high pressure and low temperature, suggesting that the dynamism in MOF-508 framework is driven by ligand conformation change and inter-linker interactions. The presence of Raman signatures of adsorbed CO2 and its librational mode at 149cm(-1) suggests cooperative adsorption of CO2 in the MOF-508 framework, which is also confirmed from DFT calculations that give a binding energy of 34kJ/mol. Copyright (c) 2015 John Wiley & Sons, Ltd.
Description: Restricted Access
URI: http://hdl.handle.net/10572/2068
ISSN: 0377-0486
Appears in Collections:Research Articles (Chandrabhas N.)
Research Articles (Tapas Kumar Maji)

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