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Title: Synthesis, Characterization, and Modeling of a Functional Conjugated Microporous Polymer: CO2 Storage and Light Harvesting
Authors: Suresh, Venkata M.
Bonakala, Satyanarayana
Roy, Syamantak
Balasubramanian, Sundaram
Maji, Tapas Kumar
Keywords: Physical Chemistry
Nanoscience & Nanotechnology
Materials Science
Aggregation-Induced Emission
Metal-Organic Frameworks
Molecular-Dynamics Simulations
Atomistic Simulation
Sorption Properties
Hydrogen Storage
Issue Date: 2014
Publisher: American Chemical Society
Citation: Suresh, VM; Bonakala, S; Roy, S; Baasubramanian, S; Majia, TK, Synthesis, Characterization, and Modeling of a Functional Conjugated Microporous Polymer: CO2 Storage and Light Harvesting. Journal of Physical Chemistry C 2014, 118 (42) 24369-24376,
Journal of Physical Chemistry C
Abstract: A Rationalization of structure and properties of amorphous porous solids at the microscopic level is essential in developing advanced materials. We delineate the structural modeling of a designed tetraphenylethene-based amorphous conjugated microporous polymer TPE-CMP (1) and its gas storage and photophysical properties. The polymer 1 exhibits high specific surface area of 854 m(2)/g. 1 showed appreciable CO2 (32.4 wt %) uptake at 195 K up to 1 atm and 31.6 wt % at 273 K up to 35 bar. The structural model of 1 obtained through computational methods is quantitatively consistent with experimental observations. The microporous structural model of 1 was further validated by a calculation of CO2 adsorption isotherm obtained through GCMC simulations. Quantum chemical calculations were employed to understand the nature of interactions of CO2 with the constituents of the framework 1. pp interaction with strength of 19 kJ/mol was observed between CO2 and the phenyl rings of TPE. 1 shows strong turn-on greenish-yellow emission due to the restriction of phenyl ring rotation of TPE node. This framework induced emission (FIE) of microporous polymer 1 is further exploited for light-harvesting applications by noncovalent encapsulation of a suitable acceptor dye, rhodamine B (RhB), in the framework.
Description: Restricted Access
ISSN: 1932-7447
Appears in Collections:Research Articles (Balasubramanian Sundaram)
Research Articles (Tapas Kumar Maji)

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