Desorption of Oxygen from Cationic Niobium Oxide Clusters Revealed by Gas Phase Thermal Desorption Spectrometry and Density Functional Theory Calculations

2017 ◽  
Vol 121 (10) ◽  
pp. 2079-2085 ◽  
Author(s):  
Daigo Masuzaki ◽  
Toshiaki Nagata ◽  
Fumitaka Mafuné
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Thermal Desorption ◽  
Density Functional ◽  
Niobium Oxide ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Thermal Desorption Spectrometry

Decomposition of nitric oxide by rhodium cluster cations at high temperatures

2021 ◽  
Author(s):  
Toshiaki Nagata ◽  
Kimihiro Kawada ◽  
Xuemei Chen ◽  
Masato Yamaguchi ◽  
Ken Miyajima ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Gas Phase ◽  
High Temperatures ◽  
Thermal Desorption ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Decomposition Reactions ◽  
Thermal Desorption Spectrometry

Decomposition reactions of NO molecules on gas-phase Rhn+ (n = 6–9) clusters were investigated by gas-phase thermal desorption spectrometry and density functional theory calculations. We found that NO adsorbs on...

scholarly journals Formation and reactions of the 1, 8-naphthyridine (napy) ligated geminally dimetallated phenyl complexes [(napy)Cu2(Ph)]+, [(napy)Ag2(Ph)]+ and [(napy)CuAg(Ph)]+

2019 ◽  
Vol 25 (1) ◽  
pp. 30-43 ◽  
Author(s):  
Qiuyan Jin ◽  
Jiaye Li ◽  
Alireza Ariafard ◽  
Allan J Canty ◽  
Richard AJ O’Hair
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Ion Trap ◽  
Density Functional Theory Calculations ◽  
Collision Induced Dissociation ◽  
Ion Trap Mass Spectrometry ◽  
Functional Theory ◽  
Organometallic Cations ◽  
Gas Phase Ion

Gas-phase ion trap mass spectrometry experiments and density functional theory calculations have been used to examine the routes to the formation of the 1,8-naphthyridine (napy) ligated geminally dimetallated phenyl complexes [(napy)Cu2(Ph)]+, [(napy)Ag2(Ph)]+ and [(napy)CuAg(Ph)]+ via extrusion of CO2 or SO2 under collision-induced dissociation conditions from their corresponding precursor complexes [(napy)Cu2(O2CPh)]+, [(napy)Ag2(O2CPh)]+, [(napy)CuAg(O2CPh)]+ and [(napy)Cu2(O2SPh)]+, [(napy)Ag2(O2SPh)]+, [(napy)CuAg(O2SPh)]+. Desulfination was found to be more facile than decarboxylation. Density functional theory calculations reveal that extrusion proceeds via two transition states: TS1 enables isomerization of the O, O-bridged benzoate to its O-bound form; TS2 involves extrusion of CO2 or SO2 with the concomitant formation of the organometallic cation and has the highest barrier. Of all the organometallic cations, only [(napy)Cu2(Ph)]+ reacts with water via hydrolysis to give [(napy)Cu2(OH)]+, consistent with density functional theory calculations which show that hydrolysis proceeds via the initial formation of the adduct [(napy)Cu2(Ph)(H2O)]+ which then proceeds via TS3 in which the coordinated H2O is deprotonated by the coordinated phenyl anion to give the product complex [(napy)Cu2(OH)(C6H6)]+, which then loses benzene.

Nb2BN2− cluster anions reduce four carbon dioxide molecules: reactivity enhancement by ligands

2020 ◽  
Vol 49 (40) ◽  
pp. 14081-14087 ◽  
Author(s):  
Hai-Yan Zhou ◽  
Ming Wang ◽  
Yong-Qi Ding ◽  
Jia-Bi Ma
Keyword(s):  
Mass Spectrometry ◽  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Cluster Anions ◽  
Gas Phase Reactions ◽  
Functional Theory ◽  
Flight Mass Spectrometry

The thermal gas-phase reactions of Nb2BN2− cluster anions with carbon dioxide have been explored by using the art of time-of-flight mass spectrometry and density functional theory calculations.

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