Direct dynamics simulations of collision- and surface-induced dissociation of n-protonated glycine. Shattering fragmentation

Samy Meroueh, Yanfei Wang, William L. Hase

Research output: Contribution to journalArticle

92 Citations (Scopus)

Abstract

Direct dynamics classical trajectory simulations are used to study energy transfer and unimolecular dissociation in collisions of N-protonated glycine, (gly-H)+, with an argon atom and a hydrogenated diamond {111} surface. The (gly-H)+ potential is represented by the AM1 semiempirical electronic structure theory and analytic potentials developed previously are used for the diamond surface and the (gly-H)+/Ar and (gly-H)+/ diamond intermolecular potentials. The AM1 potential for (gly-H)+ gives the same collisional energy transfer distributions as does the AMBER empirical force field. For (gly-H)+ + diamond {111} at a collision energy and angle of 70 eV and 45°, the average percent energy transfer to (gly-H)+ vibration/rotation, to the surface, and to final ion translation are 12, 38, and 50, respectively. A distribution of (gly-H)+ dissociation products are observed in these collisions, with ∼55% of the dissociations occurring while (gly-H)+ collides with the surface, i.e., shattering fragmentation. Shattering is initiated when the orientation of (gly-H)+ and the "hardness" of the collision "drives" a H-atom from CH2 to the carbonyl carbon or a H-atom from NH3 to the carbonyl oxygen or ejects a H2 molecule from NH3. Shattering is not important in (gly-H)+ collisions with Ar at 13 eV and an impact parameter of zero, but as found for the surface collisions, the Ar collision may "force" H-atom transfer. The simulations suggest that nonstatistical fragmentation dynamics may be important in the collisional dissociation of protonated amino acids and peptides. The collision may directly "drive" the ion to a fragmentation transition state structure.

Original languageEnglish (US)
Pages (from-to)9983-9992
Number of pages10
JournalJournal of Physical Chemistry A
Volume106
Issue number42
DOIs
StatePublished - Oct 24 2002
Externally publishedYes

Fingerprint

glycine
Diamond
Glycine
fragmentation
dissociation
collisions
Energy transfer
Computer simulation
Atoms
simulation
diamonds
energy transfer
Ions
Argon
atoms
Electronic structure
Carbon
Hardness
Trajectories
Oxygen

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Direct dynamics simulations of collision- and surface-induced dissociation of n-protonated glycine. Shattering fragmentation. / Meroueh, Samy; Wang, Yanfei; Hase, William L.

In: Journal of Physical Chemistry A, Vol. 106, No. 42, 24.10.2002, p. 9983-9992.

Research output: Contribution to journalArticle

@article{204d93ca2d1949e19b6422930a472934,
title = "Direct dynamics simulations of collision- and surface-induced dissociation of n-protonated glycine. Shattering fragmentation",
abstract = "Direct dynamics classical trajectory simulations are used to study energy transfer and unimolecular dissociation in collisions of N-protonated glycine, (gly-H)+, with an argon atom and a hydrogenated diamond {111} surface. The (gly-H)+ potential is represented by the AM1 semiempirical electronic structure theory and analytic potentials developed previously are used for the diamond surface and the (gly-H)+/Ar and (gly-H)+/ diamond intermolecular potentials. The AM1 potential for (gly-H)+ gives the same collisional energy transfer distributions as does the AMBER empirical force field. For (gly-H)+ + diamond {111} at a collision energy and angle of 70 eV and 45°, the average percent energy transfer to (gly-H)+ vibration/rotation, to the surface, and to final ion translation are 12, 38, and 50, respectively. A distribution of (gly-H)+ dissociation products are observed in these collisions, with ∼55{\%} of the dissociations occurring while (gly-H)+ collides with the surface, i.e., shattering fragmentation. Shattering is initiated when the orientation of (gly-H)+ and the {"}hardness{"} of the collision {"}drives{"} a H-atom from CH2 to the carbonyl carbon or a H-atom from NH3 to the carbonyl oxygen or ejects a H2 molecule from NH3. Shattering is not important in (gly-H)+ collisions with Ar at 13 eV and an impact parameter of zero, but as found for the surface collisions, the Ar collision may {"}force{"} H-atom transfer. The simulations suggest that nonstatistical fragmentation dynamics may be important in the collisional dissociation of protonated amino acids and peptides. The collision may directly {"}drive{"} the ion to a fragmentation transition state structure.",
author = "Samy Meroueh and Yanfei Wang and Hase, {William L.}",
year = "2002",
month = "10",
day = "24",
doi = "10.1021/jp020664q",
language = "English (US)",
volume = "106",
pages = "9983--9992",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "42",

}

TY - JOUR

T1 - Direct dynamics simulations of collision- and surface-induced dissociation of n-protonated glycine. Shattering fragmentation

AU - Meroueh, Samy

AU - Wang, Yanfei

AU - Hase, William L.

PY - 2002/10/24

Y1 - 2002/10/24

N2 - Direct dynamics classical trajectory simulations are used to study energy transfer and unimolecular dissociation in collisions of N-protonated glycine, (gly-H)+, with an argon atom and a hydrogenated diamond {111} surface. The (gly-H)+ potential is represented by the AM1 semiempirical electronic structure theory and analytic potentials developed previously are used for the diamond surface and the (gly-H)+/Ar and (gly-H)+/ diamond intermolecular potentials. The AM1 potential for (gly-H)+ gives the same collisional energy transfer distributions as does the AMBER empirical force field. For (gly-H)+ + diamond {111} at a collision energy and angle of 70 eV and 45°, the average percent energy transfer to (gly-H)+ vibration/rotation, to the surface, and to final ion translation are 12, 38, and 50, respectively. A distribution of (gly-H)+ dissociation products are observed in these collisions, with ∼55% of the dissociations occurring while (gly-H)+ collides with the surface, i.e., shattering fragmentation. Shattering is initiated when the orientation of (gly-H)+ and the "hardness" of the collision "drives" a H-atom from CH2 to the carbonyl carbon or a H-atom from NH3 to the carbonyl oxygen or ejects a H2 molecule from NH3. Shattering is not important in (gly-H)+ collisions with Ar at 13 eV and an impact parameter of zero, but as found for the surface collisions, the Ar collision may "force" H-atom transfer. The simulations suggest that nonstatistical fragmentation dynamics may be important in the collisional dissociation of protonated amino acids and peptides. The collision may directly "drive" the ion to a fragmentation transition state structure.

AB - Direct dynamics classical trajectory simulations are used to study energy transfer and unimolecular dissociation in collisions of N-protonated glycine, (gly-H)+, with an argon atom and a hydrogenated diamond {111} surface. The (gly-H)+ potential is represented by the AM1 semiempirical electronic structure theory and analytic potentials developed previously are used for the diamond surface and the (gly-H)+/Ar and (gly-H)+/ diamond intermolecular potentials. The AM1 potential for (gly-H)+ gives the same collisional energy transfer distributions as does the AMBER empirical force field. For (gly-H)+ + diamond {111} at a collision energy and angle of 70 eV and 45°, the average percent energy transfer to (gly-H)+ vibration/rotation, to the surface, and to final ion translation are 12, 38, and 50, respectively. A distribution of (gly-H)+ dissociation products are observed in these collisions, with ∼55% of the dissociations occurring while (gly-H)+ collides with the surface, i.e., shattering fragmentation. Shattering is initiated when the orientation of (gly-H)+ and the "hardness" of the collision "drives" a H-atom from CH2 to the carbonyl carbon or a H-atom from NH3 to the carbonyl oxygen or ejects a H2 molecule from NH3. Shattering is not important in (gly-H)+ collisions with Ar at 13 eV and an impact parameter of zero, but as found for the surface collisions, the Ar collision may "force" H-atom transfer. The simulations suggest that nonstatistical fragmentation dynamics may be important in the collisional dissociation of protonated amino acids and peptides. The collision may directly "drive" the ion to a fragmentation transition state structure.

UR - http://www.scopus.com/inward/record.url?scp=0037168352&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037168352&partnerID=8YFLogxK

U2 - 10.1021/jp020664q

DO - 10.1021/jp020664q

M3 - Article

AN - SCOPUS:0037168352

VL - 106

SP - 9983

EP - 9992

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 42

ER -