An Unprecedented Retro-Mumm Rearrangement Revealed by ESI-MS/MS, IRMPD Spectroscopy, and DFT Calculations

2018 ◽  
Vol 24 (27) ◽  
pp. 7026-7032 ◽  
Author(s):  
Claudio Iacobucci ◽  
Samantha Reale ◽  
Massimiliano Aschi ◽  
Jos Oomens ◽  
Giel Berden ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Irmpd Spectroscopy ◽  
Esi Ms

[Fe(F20TPP)Cl]-Catalyzed Amination with Arylamines and {[Fe(F20TPP)(NAr)](PhINAr)} + . Intermediate Assessed by High-Resolution ESI-MS and DFT Calculations

2014 ◽  
Vol 10 (1) ◽  
pp. 100-105 ◽  
Author(s):  
Yungen Liu ◽  
Guo-Qiang Chen ◽  
Chun-Wai Tse ◽  
Xianguo Guan ◽  
Zheng-Jiang Xu ◽  
...  
Keyword(s):  
High Resolution ◽  
Dft Calculations ◽  
Esi Ms

scholarly journals An Acylhydrazone-Based Fluorescent Sensor for Sequential Recognition of Al3+ and H2PO4−

Materials ◽  
2021 ◽  
Vol 14 (21) ◽  
pp. 6392
Author(s):  
Donghwan Choe ◽  
Cheal Kim
Keyword(s):  
Fluorescence Quenching ◽  
Dft Calculations ◽  
1H Nmr ◽  
Fluorescent Sensor ◽  
Visible Spectroscopy ◽  
Nmr Titration ◽  
Esi Ms ◽  
1H Nmr Titration ◽  
Uv Visible ◽  
Sequential Recognition

A novel acylhydrazone-based fluorescent sensor NATB was designed and synthesized for consecutive sensing of Al3+ and H2PO4−. NATB displayed fluorometric sensing to Al3+ and could sequentially detect H2PO4− by fluorescence quenching. The limits of detection for Al3+ and H2PO4− were determined to be 0.83 and 1.7 μM, respectively. The binding ratios of NATB to Al3+ and NATB-Al3+ to H2PO4− were found to be 1:1. The sequential recognition of Al3+ and H2PO4− by NATB could be repeated consecutively. In addition, the practicality of NATB was confirmed with the application of test strips. The sensing mechanisms of Al3+ and H2PO4− by NATB were investigated through fluorescence and UV–Visible spectroscopy, Job plot, ESI-MS, 1H NMR titration, and DFT calculations.

Chiral differentiation of d- and l-isoleucine using permethylated β-cyclodextrin: infrared multiple photon dissociation spectroscopy, ion-mobility mass spectrometry, and DFT calculations

2018 ◽  
Vol 20 (48) ◽  
pp. 30428-30436 ◽  
Author(s):  
Sung-Sik Lee ◽  
Jae-ung Lee ◽  
Ju Hyeon Oh ◽  
Soojin Park ◽  
Yin Hong ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Dft Calculations ◽  
Ion Mobility ◽  
Ion Mobility Mass Spectrometry ◽  
Irmpd Spectroscopy ◽  
Infrared Multiple Photon Dissociation ◽  
Covalent Complex

d-/l-Isoleucine chirality could be differentiated using IRMPD spectroscopy, ion-mobility mass spectrometry, and DFT calculations for the permethylated β-cyclodextrin non-covalent complex.

Structures of a n * Ions Derived from Protonated Pentaglycine and Pentaalanine: Results from IRMPD Spectroscopy and DFT Calculations

2013 ◽  
Vol 24 (12) ◽  
pp. 1957-1968 ◽  
Author(s):  
Junfang Zhao ◽  
Justin Kai-Chi Lau ◽  
Josipa Grzetic ◽  
Udo H. Verkerk ◽  
Jos Oomens ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Irmpd Spectroscopy

Glyphosate complexation to aluminium(III). An equilibrium and structural study in solution using potentiometry, multinuclear NMR, ATR–FTIR, ESI-MS and DFT calculations

2009 ◽  
Vol 103 (11) ◽  
pp. 1426-1438 ◽  
Author(s):  
Mihály Purgel ◽  
Zoltán Takács ◽  
Caroline M. Jonsson ◽  
Lajos Nagy ◽  
Ingegärd Andersson ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Structural Study ◽  
Esi Ms ◽  
Multinuclear Nmr

Chiral Dodecanuclear Palladium(II) Thio Cluster: Synthesis, Structure, and Formation Mechanism Explored by ESI-MS and DFT Calculations

2016 ◽  
Vol 55 (16) ◽  
pp. 7811-7813 ◽  
Author(s):  
Zheng-Guo Lin ◽  
Lin-Yuan Fan ◽  
Aleksandar Kondinski ◽  
Nina Vankova ◽  
Thomas Heine ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Formation Mechanism ◽  
Esi Ms

scholarly journals Novel Insights into the Configurations of Lead(II)-Benzohydroxamic Acid Coordination Compounds in Aqueous: A Combined Experimental and Computational Study

2018 ◽  
Author(s):  
Jianyong He ◽  
Haisheng Han ◽  
Chenyang Zhang ◽  
Dandan Yuan ◽  
Mengjie Tian ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Density Functional ◽  
Computational Study ◽  
First Principle ◽  
X Ray Diffraction ◽  
Esi Ms ◽  
Benzohydroxamic Acid ◽  
Vis Spectroscopy ◽  
Experimental Approaches ◽  
Principle Density Functional Theory

Novel collector lead(II)-benzohydroxamic acid (Pb [II]-BHA) complexes in aqueous solution were characterized by using experimental approaches, including Fourier-transform infrared spectroscopy (FTIR), powder X-ray diffraction spectroscopy (PXRD), Ultraviolet-visible (UV-Vis) spectroscopy, and electrospray ionization–mass spectrometry (ESI-MS), and first-principle density functional theory (DFT) calculations with consideration of solvation effects. The Job plot delineated that a single coordinated Pb(BHA)+ should be formed first, and the binary structures of Pb(BHA)2 can be formed subsequently. Moreover, the Pb(II)-BHA species aggregated with each other to form highly complicated structures. ESI-MS results validated the existence of Pb-(BHA)n=1,2. The well-consistent infrared spectra from the DFT calculations and FTIR measurements indicated that the cis-amide (Za)-type BHA conformer may be dominant in the solid-state crystals of BHA. The first-principle calculations suggested that Pb(BHA)2 should be the most stable structure, and the Pb atom in Pb(BHA)+ will play as an active site to attack nucleophiles. These findings are meaningful to further illustrate the adsorption mechanism of Pb(II)-BHA complexes in mineral processing.

Structural Characterization by IRMPD Spectroscopy and DFT Calculations of Deprotonated Phosphorylated Amino Acids in the Gas Phase

ChemPhysChem ◽  
2009 ◽  
Vol 10 (9-10) ◽  
pp. 1630-1641 ◽  
Author(s):  
D. Scuderi ◽  
C. F. Correia ◽  
O. P. Balaj ◽  
G. Ohanessian ◽  
J. Lemaire ◽  
...  
Keyword(s):  
Amino Acids ◽  
Dft Calculations ◽  
Gas Phase ◽  
Structural Characterization ◽  
Irmpd Spectroscopy

scholarly journals Probing the Competition among Different Coordination Motifs in Metal–Ciprofloxacin Complexes through IRMPD Spectroscopy and DFT Calculations

2012 ◽  
Vol 52 (1) ◽  
pp. 103-112 ◽  
Author(s):  
Susanna Piccirillo ◽  
Alessandra Ciavardini ◽  
Enrico Bodo ◽  
Flaminia Rondino ◽  
Debora Scuderi ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Irmpd Spectroscopy
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