Investigation of Uranyl Nitrate Ion Pairs Complexed with Amide Ligands Using Electrospray Ionization Ion Trap Mass Spectrometry and Density Functional Theory

2011 ◽  
Vol 115 (15) ◽  
pp. 3497-3508 ◽  
Author(s):  
Garold L. Gresham ◽  
Adriana Dinescu ◽  
Michael T. Benson ◽  
Michael J. Van Stipdonk ◽  
Gary S. Groenewold
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Electrospray Ionization ◽  
Uranyl Nitrate ◽  
Density Functional ◽  
Ion Trap ◽  
Ion Pairs ◽  
Ion Trap Mass Spectrometry ◽  
Functional Theory ◽  
Amide Ligands

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.

scholarly journals Copper mediated decyano decarboxylative coupling of cyanoacetate ligands: Pesci versus Lewis acid mechanism

2015 ◽  
Vol 44 (19) ◽  
pp. 9230-9240 ◽  
Author(s):  
Jiawei Li ◽  
George N. Khairallah ◽  
Vincent Steinmetz ◽  
Philippe Maitre ◽  
Richard A. J. O'Hair
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Ion Trap ◽  
Functional Theory ◽  
Decomposition Reactions ◽  
Decarboxylative Coupling ◽  
Gas Phase Ion ◽  
Sequential Decomposition

A combination of gas-phase ion trap multistage mass spectrometry (MSn) experiments and density functional theory (DFT) calculations have been used to examine the mechanisms of the sequential decomposition reactions of copper cyanoacetate anions, [(NCCH2CO2)2Cu]−.

scholarly journals Nitroimidazolic radiosensitizers investigated by electrospray ionization time-of-flight mass spectrometry and density functional theory

RSC Advances ◽  
2017 ◽  
Vol 7 (71) ◽  
pp. 45211-45221 ◽  
Author(s):  
S. Pandeti ◽  
L. Feketeová ◽  
T. J. Reddy ◽  
H. Abdoul-Carime ◽  
B. Farizon ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Electrospray Ionization ◽  
Density Functional ◽  
Time Of Flight ◽  
Negative Ions ◽  
Radical Anions ◽  
Functional Theory ◽  
Ionization Time ◽  
Flight Mass Spectrometry

Formation of positive and negative ions and radical anions of 5-nitroimidazolic radiosensitizers and their ability to form these ions.

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