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

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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The Elusive Formaldonitrone, CH2N(H)O. Preparation in the Gas Phase and Characterization by Variable-Time Neutralization−Reionization Mass Spectrometry, and Ab Initio and Density Functional Theory Calculations

Journal of the American Chemical Society ◽

10.1021/ja993234v ◽

2000 ◽

Vol 122 (3) ◽

pp. 525-531 ◽

Cited By ~ 10

Author(s):

Miroslav Polášek ◽

František Tureček

Keyword(s):

Mass Spectrometry ◽

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Variable Time

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Gas phase reactions of uranyl with α-hydroxyisobutyric acid using electrospray ionization mass spectrometry and density functional theory

Journal of Radioanalytical and Nuclear Chemistry ◽

10.1007/s10967-015-4664-6 ◽

2016 ◽

Vol 308 (1) ◽

pp. 303-310 ◽

Cited By ~ 6

Author(s):

Pranaw Kumar ◽

P. G. Jaison ◽

V. M. Telmore ◽

D. Alamelu ◽

S. K. Aggarwal ◽

...

Keyword(s):

Mass Spectrometry ◽

Density Functional Theory ◽

Electrospray Ionization ◽

Gas Phase ◽

Electrospray Ionization Mass Spectrometry ◽

Density Functional ◽

Ionization Mass ◽

Gas Phase Reactions ◽

Functional Theory ◽

Hydroxyisobutyric Acid

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Isomerization and Fragmentation Reactions of Gaseous Dimethyl Phenylarsane Radical Cations and Methyl Phenylarsenium Cations. A Study by Tandem Mass Spectrometry and Density Functional Theory Calculations

European Journal of Mass Spectrometry ◽

10.1255/ejms.802 ◽

2006 ◽

Vol 12 (3) ◽

pp. 171-180 ◽

Cited By ~ 7

Author(s):

Dirk Kirchhoff ◽

Hans-Friedrich Grützmacher ◽

Hansjörg Grützmacher

Keyword(s):

Mass Spectrometry ◽

Density Functional Theory ◽

Tandem Mass Spectrometry ◽

Density Functional ◽

Radical Cations ◽

Density Functional Theory Calculations ◽

Tandem Mass ◽

Functional Theory ◽

Fragmentation Reactions

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

European Journal of Mass Spectrometry ◽

10.1177/1469066718795959 ◽

2019 ◽

Vol 25 (1) ◽

pp. 30-43 ◽

Cited By ~ 1

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.

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N,N-Dimethylthioformamide andN,N-Dimethylthiocarbamoyl Chloride: Molecular Structure by Gas-Phase Electron Diffraction and ab Initio Molecular Orbital and Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp022419c ◽

2003 ◽

Vol 107 (23) ◽

pp. 4697-4706 ◽

Cited By ~ 4

Author(s):

Tore H. Johansen ◽

Kolbjørn Hagen

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Molecular Orbital ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Gas Phase Electron Diffraction

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

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b12645 ◽

2017 ◽

Vol 121 (10) ◽

pp. 2079-2085 ◽

Cited By ~ 9

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

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ChemInform Abstract: Molecular Structure of C(GeBr3)4 Determined by Gas-Phase Electron Diffraction and Density Functional Theory Calculations: Implications for the Length and Stability of Ge-C Bonds in Crystalline Semiconductor Solids.

ChemInform ◽

10.1002/chin.199805001 ◽

2010 ◽

Vol 29 (5) ◽

pp. no-no

Author(s):

A. HAALAND ◽

D. J. SHOROKHOV ◽

T. G. STRAND ◽

J. KOUVETAKIS ◽

M. O'KEEFFE

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Electron Diffraction ◽

Gas Phase ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Crystalline Semiconductor ◽

Gas Phase Electron Diffraction

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New insights into dissociation of deprotonated 2,4-dinitrotoluene by combined high-resolution mass spectrometry and density functional theory calculations

Rapid Communications in Mass Spectrometry ◽

10.1002/rcm.7076 ◽

2014 ◽

Vol 29 (1) ◽

pp. 29-34 ◽

Cited By ~ 2

Author(s):

Adrián Schwarzenberg ◽

Jean-Claude Tabet ◽

Richard B. Cole ◽

Xavier Machuron-Mandard ◽

Héloïse Dossmann

Keyword(s):

Mass Spectrometry ◽

Density Functional Theory ◽

High Resolution ◽

Density Functional ◽

High Resolution Mass Spectrometry ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

High Resolution Mass ◽

Resolution Mass

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Mass Spectrometry of Cyclopentadienylideneketene: Differentiation of Isomeric Ion Structures by Means of Ion/Molecule Reactions

Australian Journal of Chemistry ◽

10.1071/ch12327 ◽

2012 ◽

Vol 65 (12) ◽

pp. 1655 ◽

Cited By ~ 2

Author(s):

Pascal Gerbaux ◽

Curt Wentrup

Keyword(s):

Mass Spectrometry ◽

Density Functional Theory ◽

Density Functional ◽

Large Scale ◽

Density Functional Theory Calculations ◽

Molecular Ions ◽

Functional Theory ◽

Clear Cut ◽

Ion Molecule Reactions ◽

Hybrid Mass Spectrometer

The nature of the m/z 104 ions formed by loss of CO2 or Ph-O-NCO from the molecular ions of phthalic anhydride, N-phenoxyphthalimide, and N-phenoxyisophthalimide was investigated by means of ion/molecule reactions with acetone. This allows a clear-cut differentiation of the so-obtained ions from the isomeric molecular ions of cyclopentadienylideneketene. The different intrinsic chemical reactivities of ionized cyclopentadienylideneketene and its distonoid isomer towards neutral acetone were investigated on a large-scale hybrid mass spectrometer and confirmed by density functional theory calculations.

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