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Capturing Volatile Organic Compounds Employing Superalkali Species
Author(s) -
Park Heejune,
Meloni Giovanni
Publication year - 2018
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.201800176
Subject(s) - homo/lumo , chemistry , ionization energy , acetaldehyde , methanol , alcohol , adiabatic process , electron affinity (data page) , formaldehyde , molecular orbital , binding energy , computational chemistry , chemical physics , ionization , molecule , photochemistry , ethanol , organic chemistry , atomic physics , thermodynamics , physics , ion
Abstract In this study, the interactions between the superalkali species Li 3 F 2 and four volatile organic compounds (VOCs), methanol, ethanol, formaldehyde, and acetaldehyde, are assessed using the CBS‐QB3 composite model. Adiabatic ionization energy (AIE), adiabatic electron affinity (AEA), binding energy (BE), charge transfer (▵q), and highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO‐LUMO) gaps have been computed. Stronger interactions are observed between Li 3 F 2 and the aldehydes than alcohols. The smaller aldehydes show a larger BE with Li 3 F 2 than the bigger aldehydes. However, alcohol clusters do not show this trend due to their weak interactions (low BEs). Both alcohol clusters increase their binding energies as they become cations. This unexpected behavior is explained based on molecular orbital arguments.