Assessing the impact of anion–π effects on phenylalanine ion structures using IRMPD spectroscopy

2014 ◽  
Vol 16 (44) ◽  
pp. 24223-24234 ◽  
Author(s):  
Michael Burt ◽  
Kathleen Wilson ◽  
Rick Marta ◽  
Moaraj Hasan ◽  
W. Scott Hopkins ◽  
...  
Keyword(s):  
Gas Phase ◽  
Irmpd Spectroscopy ◽  
Phase Structures ◽  
Infrared Multiple Photon Dissociation ◽  
Fluorinated Derivatives ◽  
The Impact

The gas-phase structures of two halide-bound phenylalanine anions (PheX−, X = Cl− or Br−) and five fluorinated derivatives have been identified using infrared multiple photon dissociation (IRMPD) spectroscopy.

Serine O-sulfation probed by IRMPD spectroscopy

2015 ◽  
Vol 17 (39) ◽  
pp. 25891-25904 ◽  
Author(s):  
Roberto Paciotti ◽  
Cecilia Coletti ◽  
Nazzareno Re ◽  
Debora Scuderi ◽  
Barbara Chiavarino ◽  
...  
Keyword(s):  
Gas Phase ◽  
Irmpd Spectroscopy ◽  
Phase Structures ◽  
Infrared Multiple Photon Dissociation

The gas phase structures of (de)protonatedO-sulfoserine ions have been revealed by infrared multiple photon dissociation (IRMPD) spectroscopy and computations.

scholarly journals Structural Diversity of Di-Metalized Arginine Evidenced by Infrared Multiple Photon Dissociation (IRMPD) Spectroscopy in the Gas Phase

Molecules ◽  
2021 ◽  
Vol 26 (21) ◽  
pp. 6546
Author(s):  
Ruxia Feng ◽  
Yicheng Xu ◽  
Xianglei Kong
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Molecular Level ◽  
Structural Diversity ◽  
Laser Desorption ◽  
Biological Molecules ◽  
Laser Desorption Ionization ◽  
Irmpd Spectroscopy ◽  
Infrared Multiple Photon Dissociation ◽  
Isomerization Energy

Although metal cations are prevalent in biological media, the species of multi-metal cationized biomolecules have received little attention so far. Studying these complexes in isolated state is important, since it provides intrinsic information about the interaction among them on the molecular level. Our investigation here demonstrates the unexpected structural diversity of such species generated by a matrix-assisted laser desorption ionization (MALDI) source in the gas phase. The photodissociation spectroscopic and theoretical study reflects that the co-existing isomers of [Arg+Rb+K−H]+ can have energies ≥95 kJ/mol higher than that of the most stable one. While the result can be rationalized by the great isomerization energy barrier due to the coordination, it strongly reminds us to pay more attention to their structural diversities for multi-metalized fundamental biological molecules, especially for the ones with the ubiquitous alkali metal ions.

Infrared Multiple Photon Dissociation Action Spectroscopy of Protonated Unsymmetrical Dimethylhydrazine and Proton-bound Dimers of Hydrazine and Unsymmetrical Dimethylhydrazine

2021 ◽  
Author(s):  
Christopher P. McNary ◽  
Maria Demireva ◽  
Jonathan Martens ◽  
Giel Berden ◽  
Jos Oomens ◽  
...  
Keyword(s):  
Gas Phase ◽  
Action Spectroscopy ◽  
Phase Structures ◽  
Unsymmetrical Dimethylhydrazine ◽  
Infrared Multiple Photon Dissociation

The gas-phase structures of protonated unsymmetrical 1,1-dimethylhydrazine (UDMH) and the proton-bound dimers of UDMH and hydrazine are examined by infrared multiple photon dissociation (IRMPD) action spectroscopy utilizing light generated by...

scholarly journals Experimental and theoretical investigations of infrared multiple photon dissociation spectra of lysine complexes with Zn2+ and Cd2+

2018 ◽  
Vol 25 (1) ◽  
pp. 97-111 ◽  
Author(s):  
Cameron J Owen ◽  
Georgia C Boles ◽  
Giel Berden ◽  
Jos Oomens ◽  
PB Armentrout
Keyword(s):  
Amino Acid ◽  
Gas Phase ◽  
Single Point ◽  
Basis Sets ◽  
Side Chain ◽  
Amine Group ◽  
Linear Absorption ◽  
Action Spectra ◽  
Phase Structures ◽  
Infrared Multiple Photon Dissociation

The gas-phase structures of zinc and cadmium complexes of lysine (Lys) are investigated via a combination of infrared multiple photon dissociation action spectroscopy and ab initio quantum chemical calculations. In order to unambiguously identify the experimentally observed species, [Zn(Lys−H)]+ and CdCl+(Lys), the action spectra were compared to linear absorption spectra calculated at the B3LYP level of theory, using 6-311+G(d,p) and def2-TVZP basis sets for the zinc and cadmium systems, respectively. Single point energies were also calculated at the B3LYP, B3P86, MP2, and B3LYP-GD3BJ (accounting for empirical dispersion) levels of theory using larger basis sets. Identification of the experimentally formed isomers is possible through good agreement between infrared multiple photon dissociation action spectra and the theoretically predicted spectra. The [Zn(Lys−H)]+ complex adopts a tridentate orientation involving the amino acid backbone amine and deprotonated carboxylic acid groups as well as the side-chain amine group, [Nα,CO−,Nɛ]. The CdCl+(Lys) complex similarly adopts a tridentate chelation involving the amino acid backbone amine and carbonyl groups, as well as the side-chain amine group, [Nα,CO,Nɛ]. In both cases, the identified complexes are the lowest energy gas-phase structures at all levels of theory.

scholarly journals Gas-phase vibrational spectroscopy of triphenylamine: the effect of charge on structure and spectra

2017 ◽  
Vol 19 (30) ◽  
pp. 19881-19889 ◽  
Author(s):  
Musleh Uddin Munshi ◽  
Giel Berden ◽  
Jonathan Martens ◽  
Jos Oomens
Keyword(s):  
Gas Phase ◽  
Vibrational Spectroscopy ◽  
Ir Spectrum ◽  
Free Electron ◽  
Free Electron Laser ◽  
Irmpd Spectroscopy ◽  
Infrared Multiple Photon Dissociation

The effect of ionization by oxidation and protonation on the structure and IR spectrum of isolated, gas-phase triphenylamine (TPA) has been investigated by infrared multiple photon dissociation (IRMPD) spectroscopy in the fingerprint range from 600 cm−1 to 1800 cm−1 using an infrared free electron laser.

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