Infrared multiphoton dissociation spectroscopy of a gas-phase complex of uranyl and 3-oxa-glutaramide: an extreme red-shift of the [O═U═O](2+) asymmetric stretch

The Journal of Physical Chemistry. a
John K GibsonJun Li

Abstract

The gas-phase complex UO2(TMOGA)2(2+) (TMOGA = tetramethyl-3-oxa-glutaramide) prepared by electrospray ionization was characterized by infrared multiphoton dissociation (IRMPD) spectroscopy. The IRMPD spectrum from 700-1800 cm(-1) was interpreted using a computational study based on density functional theory. The predicted vibrational frequencies are in good agreement with the measured values, with an average deviation of only 8 cm(-1) (<1%) and a maximum deviation of 21 cm(-1) (<2%). The only IR peak assigned to the linear uranyl moiety was the asymmetric ν3 mode, which appeared at 965 cm(-1) and was predicted by DFT as 953 cm(-1). This ν3 frequency is red-shifted relative to bare uranyl, UO2(2+), by ca. 150 cm(-1) due to electron donation from the TMOGA ligands. Based on the degree of red-shifting, it is inferred that two TMOGA oxygen-donor ligands have a greater effective gas basicity than the four monodentate acetone ligands in UO2(acetone)4(2+). The uranyl ν3 frequency was also computed for uranyl coordinated by two TMGA ligands, in which the central Oether of TMOGA has been replaced by CH2. The computed ν3 for UO2(TMGA)2(2+), 950 cm(-1), is essentially the same as that for UO2(TMOGA)2(2+), suggesting that electron donatio...Continue Reading

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Citations

Sep 16, 2016·Inorganic Chemistry·Phuong D DauJohn K Gibson
Mar 16, 2017·Inorganic Chemistry·Phuong D DauJohn K Gibson
Sep 12, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·Shu-Xian HuJun Li
Feb 20, 2018·Inorganic Chemistry·Shu-Xian HuJun Li

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