Decomposition of protonated ronidazole studied by low-energy and high-energy collision-induced dissociation and density functional theory

2019 ◽  
Vol 151 (16) ◽  
pp. 164306
Author(s):  
Sukanya Pandeti ◽  
João Ameixa ◽  
Jusuf M. Khreis ◽  
Linda Feketeová ◽  
Fabien Chirot ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
High Energy ◽  
Low Energy ◽  
Collision Induced Dissociation ◽  
Energy Collision ◽  
High Energy Collision ◽  
Functional Theory

scholarly journals Complex magnetism of the two-dimensional antiferromagnetic Ge2F: from a Néel spin-texture to a potential antiferromagnetic skyrmion

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8654-8663
Author(s):  
Fatima Zahra Ramadan ◽  
Flaviano José dos Santos ◽  
Lalla Btissam Drissi ◽  
Samir Lounis
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Low Energy ◽  
Two Dimensional ◽  
Functional Theory ◽  
2D Material ◽  
Energy Models ◽  
Spin Texture

Based on density functional theory combined with low-energy models, we explore the magnetic properties of a hybrid atomic-thick two-dimensional (2D) material made of germanene doped with fluorine atoms in a half-fluorinated configuration (Ge2F).

The Interaction between Graphene and the SiC Substrate: Ab Initio Calculations for Polar and Nonpolar Surfaces

2016 ◽  
Vol 858 ◽  
pp. 1125-1128
Author(s):  
Ioannis Deretzis ◽  
Filippo Giannazzo ◽  
Antonino La Magna
Keyword(s):  
Density Functional Theory ◽  
Energy Spectrum ◽  
Density Functional ◽  
Low Energy ◽  
Electrical Characteristics ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Electronic Properties ◽  
Exclusive Property

Notwithstanding the graphitization of SiC under high thermal treatment can take place for all SiC surfaces, the quality of the resulting graphene as well as its structural and electrical characteristics strongly depend on the SiC face where growth has taken place. In this paper we use the density functional theory to analyze the structural and electronic properties of epitaxial graphene grown on three different SiC planes. Calculations are presented for the (6√3×6√3)R30°-reconstructed SiC(0001) surface (Si face) as well as the nonpolar SiC(11-20) and SiC(1-100) planes. We argue that the formation of a strongly-bound interface buffer layer is an exclusive property of the SiC(0001) surface. Moreover, our results indicate that nonpolar planes give rise to graphene with a nearly ideal low-energy spectrum.

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.

High-energy collision-induced dissociation of phosphopeptides using a multi-turn tandem time-of-flight mass spectrometer ‘MULTUM-TOF/TOF’

2008 ◽  
Vol 43 (4) ◽  
pp. 535-537 ◽  
Author(s):  
Shuichi Shimma ◽  
Hirofumi Nagao ◽  
Anastassios E. Giannakopulos ◽  
Shigeo Hayakawa ◽  
Kunio Awazu ◽  
...  
Keyword(s):  
Mass Spectrometer ◽  
Time Of Flight ◽  
High Energy ◽  
Collision Induced Dissociation ◽  
Energy Collision ◽  
High Energy Collision ◽  
Flight Mass Spectrometer

scholarly journals Structural elucidation of O-linked glycopeptides by high energy collision-induced dissociation

1996 ◽  
Vol 7 (4) ◽  
pp. 319-328 ◽  
Author(s):  
K. F. Medzihradszkyaff ◽  
B. L. Gillece-Castroaff ◽  
R. R. Townsendaff ◽  
A. L. Burlingameaff ◽  
M. R. Hardyaff
Keyword(s):  
High Energy ◽  
Structural Elucidation ◽  
Collision Induced Dissociation ◽  
Energy Collision ◽  
High Energy Collision
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