Ground and Excited States of Gas-Phase DNA Nucleobase Cation-Radicals. A UV–vis Photodisociation Action Spectroscopy and Computational Study of Adenine and 9-Methyladenine

2020 ◽  
Vol 31 (6) ◽  
pp. 1271-1281 ◽  
Author(s):  
Shu R. Huang ◽  
Andy Dang ◽  
František Tureček
Keyword(s):  
Gas Phase ◽  
Excited States ◽  
Computational Study ◽  
Action Spectroscopy ◽  
Cation Radicals

Charge-Tagged Nucleosides in the Gas Phase: UV–Vis Action Spectroscopy and Structures of Cytidine Cations, Dications, and Cation Radicals

2021 ◽  
Author(s):  
Yue Liu ◽  
Congcong Ma ◽  
Gabriela Nováková ◽  
Aleš Marek ◽  
František Tureček
Keyword(s):  
Gas Phase ◽  
Action Spectroscopy ◽  
Cation Radicals

scholarly journals UV/Vis Action Spectroscopy and Structures of Tyrosine Peptide Cation Radicals in the Gas Phase

2016 ◽  
Vol 128 (26) ◽  
pp. 7595-7599 ◽  
Author(s):  
Emilie Viglino ◽  
Christopher J. Shaffer ◽  
František Tureček
Keyword(s):  
Gas Phase ◽  
Action Spectroscopy ◽  
Cation Radicals

Combining UV photodissociation action spectroscopy with electron transfer dissociation for structure analysis of gas-phase peptide cation-radicals

2015 ◽  
Vol 50 (12) ◽  
pp. 1438-1442 ◽  
Author(s):  
Christopher J. Shaffer ◽  
Robert Pepin ◽  
František Tureček
Keyword(s):  
Electron Transfer ◽  
Gas Phase ◽  
Structure Analysis ◽  
Electron Transfer Dissociation ◽  
Action Spectroscopy ◽  
Cation Radicals

scholarly journals UV/Vis Action Spectroscopy and Structures of Tyrosine Peptide Cation Radicals in the Gas Phase

2016 ◽  
Vol 55 (26) ◽  
pp. 7469-7473 ◽  
Author(s):  
Emilie Viglino ◽  
Christopher J. Shaffer ◽  
František Tureček
Keyword(s):  
Gas Phase ◽  
Action Spectroscopy ◽  
Cation Radicals

UV–Vis Action Spectroscopy of Guanine, 9-Methylguanine, and Guanosine Cation Radicals in the Gas Phase

2019 ◽  
Vol 123 (15) ◽  
pp. 3272-3284 ◽  
Author(s):  
Andy Dang ◽  
Yue Liu ◽  
František Tureček
Keyword(s):  
Gas Phase ◽  
Action Spectroscopy ◽  
Cation Radicals

Assigning Structures to Gas-Phase Peptide Cations and Cation-Radicals. An Infrared Multiphoton Dissociation, Ion Mobility, Electron Transfer, and Computational Study of a Histidine Peptide Ion

2012 ◽  
Vol 116 (10) ◽  
pp. 3445-3456 ◽  
Author(s):  
Christopher L. Moss ◽  
Julia Chamot-Rooke ◽  
Edith Nicol ◽  
Jeffery Brown ◽  
Iain Campuzano ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Gas Phase ◽  
Ion Mobility ◽  
Computational Study ◽  
Infrared Multiphoton Dissociation ◽  
Cation Radicals ◽  
Multiphoton Dissociation

Explaining the magnetism of gold

2017 ◽  
Author(s):  
Robson de Farias
Keyword(s):  
Gas Phase ◽  
Computational Study ◽  
Formation Enthalpy ◽  
Gold Atom ◽  
Orbital Energy ◽  
Knudsen Effusion ◽  
Energy Diagram ◽  
Unpaired Electrons ◽  
The Difference ◽  
Good Agreement

<p>In the present work, a computational study is performed in order to clarify the possible magnetic nature of gold. For such purpose, gas phase Au<sub>2</sub> (zero charge) is modelled, in order to calculate its gas phase formation enthalpy. The calculated values were compared with the experimental value obtained by means of Knudsen effusion mass spectrometric studies [5]. Based on the obtained formation enthalpy values for Au<sub>2</sub>, the compound with two unpaired electrons is the most probable one. The calculated ionization energy of modelled Au<sub>2</sub> with two unpaired electrons is 8.94 eV and with zero unpaired electrons, 11.42 eV. The difference (11.42-8.94 = 2.48 eV = 239.29 kJmol<sup>-1</sup>), is in very good agreement with the experimental value of 226.2 ± 0.5 kJmol<sup>-1</sup> to the Au-Au bond<sup>7</sup>. So, as expected, in the specie with none unpaired electrons, the two 6s<sup>1</sup> (one of each gold atom) are paired, forming a chemical bond with bond order 1. On the other hand, in Au<sub>2</sub> with two unpaired electrons, the s-d hybridization prevails, because the relativistic contributions. A molecular orbital energy diagram for gas phase Au<sub>2</sub> is proposed, explaining its paramagnetism (and, by extension, the paramagnetism of gold clusters and nanoparticles).</p>

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