Unusual hydrogen and hydroxyl migration in the fragmentation of excited doubly-positively-charged amino acids in the gas phase

29th International Conference on Photonic, Electronic, and Atomic Collisions

Díaz-Tendero, Sergio^1 ; Piekarski, Dariusz G.^1 ; Alcamí, Manuel^1,2 ; Martín, Fernando^1,2 ; Maclot, Sylvain^3,4 ; Delaunay, Rudy^3,4 ; Domaracka, Alicja^3 ; Rousseau, Patrick^3,4 ; Adoui, Lamri^3,4 ; Huber, Bernd A.^3

Departamento de Química, Universidad Autónoma de Madrid, Módulo 13, Cantoblanco, Madrid

28049, Spain^1

Instituto Madrileño de Estudios Avanzados en Nanociencias (IMDEA- Nanociencia), Cantoblanco, Madrid

28049, Spain^2

CIMAP (UMR 6252), CEA, CNRS, ENSICAEN, Blvd. Henri Becquerel, Caen Cedex 5

14070, France^3

Université de Caen Basse-Normandie, Esplanade de la Paix, CS 14032, Caen Cedex 5

14032, France^4

关键词: Ab initio molecular dynamics simulation;    Coulomb explosion;    Fragmentation dynamics;    Ion-molecule collisions;    Multiple-coincidence;    Positively charged;    Spectrometric techniques;    Theoretical study;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/635/3/032037/pdf
DOI  :  10.1088/1742-6596/635/3/032037

来源: IOP

【 摘 要 】

We present a combined experimental and theoretical study of the fragmentation of doubly-positively- charged amino acids in the gas phase. The combination of ab initio molecular dynamics simulations with ion- molecule collisions followed by multiple-coincidence mass spectrometric techniques, allows us to obtain a complete picture of the fragmentation dynamics. In addition to the expected Coulomb explosion, we have found evidence of hydrogen and hydroxyl-group migration processes, which leads to unusual fragmentation products.