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Exploiting CF Bond of Hexafluorocyclohexane and Decafluoroadamantane Systems to Capture Flue Gases: A Computational Study
Author(s) -
Pradhan Swaraj Rashmi,
Ganguly Bishwajit
Publication year - 2017
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201700478
Subject(s) - molecule , chemistry , adsorption , flue gas , interaction energy , oniom , decomposition , binding energy , adamantane , computational chemistry , covalent bond , non covalent interactions , crystallography , hydrogen bond , organic chemistry , atomic physics , physics
The interaction of flue gases (CO 2 , CH 4, and N 2 ) with all‐ cis 1,2,3,4,5,6‐hexafluorocyclohexane( 1 ) and decafluoroadamantane system have been exploited through a systematic computational study to evaluate the capturing efficacy using B3LYP–D3/6‐31G(d) level of theory. The DFT results show that 1 is selective for the CO 2 . 1 can adsorb 6 CO 2 molecules with reasonable strength, i. e., ∼6.0 to ∼10.0 kcal/mol. First report with adamantane systems ( 2, 3 ), which can adsorb twelve CO 2 molecules with reasonable adsorption energy∼ −5.0 to −10.0 kcal/mol. Among the three flue gases, CO 2 and CH 4 preferably bind with the polar −C−F bonds whereas N 2 prefers to bind with the −C−H bonds of above systems. The nature of the interaction of CO 2 with these systems has investigated using Atoms In Molecules (AIM), Molecular Electrostatic Potential Surface (MESP), and Energy Decomposition Analysis (EDA) analyses. The dispersive interaction is predominantly responsible for the binding of CO 2 molecule with the −C−F bonds of 1 and AIM calculations also corroborate the non‐covalent interactions. The calculated desorption energies suggest that these molecules would be kinetically active to exploit as novel materials to capture flue gases.