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Ab Initio Study of the Adsorption of CO 2 on Functionalized Benzenes
Author(s) -
Frysali Maria G.,
Klontzas Emmanuel,
Froudakis George. E.
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201300952
Subject(s) - benzene , substituent , chemistry , adsorption , ab initio , molecule , computational chemistry , binding energy , extrapolation , ab initio quantum chemistry methods , density functional theory , basis set , organic chemistry , atomic physics , mathematical analysis , physics , mathematics
The interaction of carbon dioxide with a series of functionalized aromatic molecules was studied by using quantum mechanical methods (MP2), to examine the effect of the substituent on the adsorption of CO 2 . Several different initial configurations of CO 2 were taken into account for each functionalized benzene to locate the energetically most favorable configuration. To get a better estimation of the binding energies, we applied an extrapolation scheme to approach the complete basis set. CH 2 N 3 ‐, COOH‐, and SO 3 H‐functionalized benzenes were found to have the strongest interaction with CO 2 , and the corresponding binding energies were calculated to be −3.62, −3.65, and −4.3 kcal mol −1 , respectively. Electrostatic potential maps of the functionalized benzenes and electron redistribution density plots of the complexes were also created to get a better insight into the nature of the interaction of CO 2 with the functionalized benzenes. The functional groups that were examined can be potentially incorporated in organic bridging molecules that connect the inorganic corners in MOF.