{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Jin S"],"funding":["Austrian Science Fund FWF","Ministerio de Ciencia, Innovaci?n y Universidades","Universidad de Valladolid"],"pagination":["3455-3465"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12010328"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["129(15)"],"pubmed_abstract":["Although iron is the most abundant transition metal in the interstellar medium, its interaction with hydrogen─by far the most abundant element─in small gas-phase molecules or complexes is poorly understood. Herein, we study the infrared spectroscopy of cationic iron complexes with one and two dihydrogen ligands, Fe<sup>+</sup>(H<sub>2</sub>)<sub>1,2</sub>, as well as their deuterated counterparts, Fe<sup>+</sup>(D<sub>2</sub>)<sub>1,2</sub>, using infrared multiple photon dissociation (IRMPD) spectroscopy. Quantum chemical calculations, including multireference configuration interaction (MRCI) with spin-orbit coupling, are used to simulate the electronic and vibrational contributions to the spectra. Broad electronic transitions are observed in the studied energy range of 2230-4000 cm<sup>-"],"journal":["The journal of physical chemistry. A"],"pubmed_title":["Infrared Multiple Photon Dissociation Spectroscopy of the H-H Stretching Mode and Low-Lying Electronic Transitions in Fe&lt;sup&gt;+&lt;/sup&gt;(H&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;1,2&lt;/sub&gt; and Fe&lt;sup&gt;+&lt;/sup&gt;(D&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;1,2&lt;/sub&gt;."],"pmcid":["PMC12010328"],"funding_grant_id":["10.55776/W1259","10.55776/P35013","CONREC-2021-265"],"pubmed_authors":["Juanes M","Jin S","van der Linde C","Oncak M","Beyer MK"],"additional_accession":[]},"is_claimable":false,"name":"Infrared Multiple Photon Dissociation Spectroscopy of the H-H Stretching Mode and Low-Lying Electronic Transitions in Fe&lt;sup&gt;+&lt;/sup&gt;(H&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;1,2&lt;/sub&gt; and Fe&lt;sup&gt;+&lt;/sup&gt;(D&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;1,2&lt;/sub&gt;.","description":"Although iron is the most abundant transition metal in the interstellar medium, its interaction with hydrogen─by far the most abundant element─in small gas-phase molecules or complexes is poorly understood. Herein, we study the infrared spectroscopy of cationic iron complexes with one and two dihydrogen ligands, Fe<sup>+</sup>(H<sub>2</sub>)<sub>1,2</sub>, as well as their deuterated counterparts, Fe<sup>+</sup>(D<sub>2</sub>)<sub>1,2</sub>, using infrared multiple photon dissociation (IRMPD) spectroscopy. Quantum chemical calculations, including multireference configuration interaction (MRCI) with spin-orbit coupling, are used to simulate the electronic and vibrational contributions to the spectra. Broad electronic transitions are observed in the studied energy range of 2230-4000 cm<sup>-","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Apr","modification":"2025-07-07T03:10:04.214Z","creation":"2025-07-07T03:10:04.214Z"},"accession":"S-EPMC12010328","cross_references":{"pubmed":["40173356"],"doi":["10.1021/acs.jpca.5c00196"]}}