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Infrared Spectra and Electronic Structure Calculations for NN Complexes with U, UN, and NUN in Solid Argon, Neon, and Nitrogen
Journal article   Open access   Peer reviewed

Infrared Spectra and Electronic Structure Calculations for NN Complexes with U, UN, and NUN in Solid Argon, Neon, and Nitrogen

Lester Andrews, Xuefeng Wang, Yu Gong, Gary P. Kushto, Bess Vlaisavljevich and Laura Gagliardi
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, Vol.118(28), pp.5289-5303
07/17/2014
DOI: 10.1021/jp501637j
PMID: 24878246
url
https://doi.org/10.1021/jp501637jView
Published (Version of record) Open Access

Abstract

Reactions of laser-ablated U atoms with N-2 molecules upon code-position in excess argon or neon at 4 K gave intense NUN and weak UN absorptions. Annealing produced progressions of new absorptions for the UN2(N-2)(1,2,3,4,5) and UN(N-2)(1,2,3,4,5,6) complexes. The neon-to-argon matrix shift decreases with increasing NN ligation and therefore the number of noble gas atoms left in the primary coordination sphere around the NUN molecule. Small matrix shifts are observed when the secondary coordination layers around the primary UN2(N-2)(1,2,3,4,5) and UN(N-2)(1,2,3,4,5,6) complexes are changed from neon-to-argon to nitrogen. Electronic structure, energy, and frequency calculations provide support for the identification of these complexes and the characterization of the N U N and U N core molecules as terminal uranium nitrides. Code-position of U with pure nitrogen produced the saturated U(NN)(7) complex, which UV irradiation converted to the NUN(NN)(5) complex with slightly lower frequencies than found in solid argon.
 Physical Sciences Physics Chemistry Chemistry, Physical Physics, Atomic, Molecular & Chemical Science & Technology

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