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

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

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

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 Methionine one-electron oxidation: Coherent contributions from radiolysis, IRMPD spectroscopy, DFT calculations and electrochemistry

2016 ◽  
Vol 128 ◽  
pp. 103-111 ◽  
Author(s):  
Debora Scuderi ◽  
Jacqueline Bergès ◽  
Pedro de Oliveira ◽  
Chantal Houée-Levin
Keyword(s):  
Dft Calculations ◽  
Irmpd Spectroscopy

Structure elucidation of a proton-deficient natural product using LR-HSQMBC supported by DFT calculations

Planta Medica ◽  
2015 ◽  
Vol 81 (11) ◽  
Author(s):  
J Saurí ◽  
STS Chan ◽  
AV Buevich ◽  
KR Gustafson ◽  
RT Williamson ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Natural Product ◽  
Structure Elucidation

Reactions of an Aluminium(I) Reagent with 1,2-, 1,3- and 1,5-Dienes: Dearomatisation, Reversibility, and a Pericyclic Mechanism

2019 ◽  
Author(s):  
Clare Bakewell ◽  
Martí Garçon ◽  
Richard Y Kong ◽  
Louisa O'Hare ◽  
Andrew J. P. White ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Transition State ◽  
Reaction Pathways ◽  
Aromatic Rings ◽  
Aromatic Character ◽  
Pericyclic Reaction

The reactions of an aluminium(I) reagent with a series of 1,2-, 1,3- and 1,5-dienes are reported. In the case of 1,3-dienes the reaction occurs by a pericyclic reaction mechanism, specifically a cheletropic cycloaddition, to form aluminocyclopentene containing products. This mechanism has been interrogated by stereochemical experiments and DFT calculations. The stereochemical experiments show that the (4+1) cycloaddition follows a suprafacial topology, while calculations support a concerted albeit asynchronous pathway in which the transition state demonstrates aromatic character. Remarkably, the substrate scope of the (4+1) cycloaddition includes dienes that are either in part, or entirely, contained within aromatic rings. In these cases, reactions occur with dearomatisation of the substrate and can be reversible. In the case of 1,2- or 1,5-dienes complementary reactivity is observed; the orthogonal nature of the C=C π-bonds (1,2-diene) and the homoconjugated system (1,5-diene) both disfavour a (4+1) cycloaddition. Rather, reaction pathways are determined by an initial (2+1) cycloaddition to form an aluminocyclopropane intermediate which can in turn undergo insertion of a further C=C π-bond leading to complex organometallic products that incorporate fused hydrocarbon rings.

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