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Theoretical study of gas phase reactions of important SOA intermediates: ( cis ‐ and trans ‐) BEPOX and β‐IEPOX with OH radical
Author(s) -
Kong ChuiPeng,
Zhao ZengXia,
Zhang HongXing
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24226
Subject(s) - chemistry , gas phase , radical , computational chemistry , hydrogen , organic chemistry
Abstract Mechanisms for hydroxide radicals reacting with 2,3‐epoxy‐1,4‐butanediol (BEPOX) and 2‐methyl‐2,3‐epoxy‐1,4‐butanediol (β‐IEPOX) in the gas phase are investigated using quantum chemistry computations. Geometries of all the structures are optimized at the X3LYP/6‐31+g(d,p) level. The ground‐state energy for each structure is then refined at the CCSD(T)/6‐31+g(d,p) level. All possible reaction paths for BEPOX and β‐IEPOX are analyzed. The results show that during BEPOX and β‐IEPOX gas phase reactions, hydrogen abstractions on C chain H are the most energetically favorable reaction paths (S3, S7) while the addition reactions (S6, S9) are not likely to occur. The present theoretical study is consistent with previous experimental results. © 2013 Wiley Periodicals, Inc.