{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,30]],"date-time":"2025-07-30T10:56:37Z","timestamp":1753872997170,"version":"3.41.2"},"reference-count":44,"publisher":"AIP Publishing","issue":"15","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2011,4,21]]},"abstract":"<jats:p>In this study, the conformational preferences and photochemistry of acrylic acid (AA, CH2=CHCOOH) monomer isolated in cryogenic argon and krypton matrices were interpreted, based on results of quantum chemical calculations. Natural bond orbital analysis allowed to shed light on the main electronic effects determining the relative stability of the conformers of the molecule in the ground electronic state. The conformational isomerization taking place upon UV-irradiation of the matrix-isolated compound (\u03bb \u223c 243 nm) was explained, based on theoretical complete active space self-consistent field\/complete active space with second order perturbation theory (CASSCF\/CASPT2) and time-dependent density functional theory (TD-DFT) results, allowing to rationalize the nearly equal populations of the two lowest energy conformers of the molecule observed in the photostationary state. Besides, details of the infrared spectra of the compound were reinterpreted based on the calculated spectra for the two most stable conformers of the molecule. In particular, the assignments for the out-of-plane A\u2033 symmetry vibrations were revised.<\/jats:p>","DOI":"10.1063\/1.3580280","type":"journal-article","created":{"date-parts":[[2011,4,22]],"date-time":"2011-04-22T00:13:09Z","timestamp":1303431189000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":6,"title":["Photorotamerization of matrix-isolated acrylic acid revisited"],"prefix":"10.1063","volume":"134","author":[{"given":"Nihal","family":"Ku\u015f","sequence":"first","affiliation":[{"name":"University of Coimbra 1 Department of Chemistry, , 3004-535 Coimbra, Portugal"},{"name":"Anadolu University 2 Department of Physics, , 26470 Eski\u015fehir, Turkey"}]},{"given":"Yue-Jie","family":"Ai","sequence":"additional","affiliation":[{"name":"Beijing Normal University 3 College of Chemistry, , 100875 Beijing, China"}]},{"given":"Wei-Hai","family":"Fang","sequence":"additional","affiliation":[{"name":"Beijing Normal University 3 College of Chemistry, , 100875 Beijing, China"}]},{"given":"Rui","family":"Fausto","sequence":"additional","affiliation":[{"name":"University of Coimbra 1 Department of Chemistry, , 3004-535 Coimbra, Portugal"}]}],"member":"317","published-online":{"date-parts":[[2011,4,21]]},"reference":[{"key":"2023062523554284600_c1","doi-asserted-by":"publisher","first-page":"1571","DOI":"10.1039\/ft9959101571","volume":"91","year":"1995","journal-title":"J. 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