Gas phase electronic structure of the 3d metal monoacetylides (MCCH, M = Sc .. Zn). Issue 2 (19th July 2016)

• Record Type: Journal Article
• Authors: Dickerson, Shelby D.; DeYonker, Nathan J.
• Other Names: Fortenberry Ryan C. guestEditor.
• Is Part Of: International journal of quantum chemistry. Volume 117:Issue 2(2017)
• Page Start: 104
• Page End: 128
• Publication Date: 2016-07-19
• Subjects: astrochemistry -- computational chemistry -- metal carbon bonding -- multireference character; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.25206
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: The physical properties of gas phase metal monoacetylide (MCCH, where M = Sc–Zn) molecules have been evaluated with coupled cluster theory and multireference configuration interaction. Metal monoacetylides are isovalent to well‐studied metal monocyanides (MCN) and metal monoisocyanides (MNC), which suggests the MCCH series will have similar electronic structure. Some of the MCCH molecules, such as ScCCH, FeCCH, and CoCCH share a trait with their isoelectronic MCN/MNC counterparts: profound multireference character and low‐lying excited electronic states. Also like the MCN/MNC molecules, the MCCH species have rather large ligand dissociation energies. Due to the prevalence of C n H polyyne molecules discovered in the interstellar medium, members of the MCCH series likely exist as relevant astrochemicals and could be involved in prebiotic reactions. Abstract : The physical properties of gas phase metal monoacetylide (MCCH, where M = Sc–Zn) molecules have been evaluated with coupled cluster theory and multireference configuration interaction. Some of the MCCH molecules share a trait with their isoelectronic metal monocyanide counterparts: profound multireference character and low‐lying excited electronic states. Members of the MCCH series likely exist as relevant astrochemicals and could be involved in prebiotic reactions.