Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical study

Sílvia Simon; Adrià Gil; Mariona Sodupe; Juan Bertrán

doi:10.1016/j.theochem.2005.02.053

Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical study

Sílvia Simon, Adrià Gil, Mariona Sodupe, Juan Bertrán

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

58 Citations (Scopus)

Abstract

The structure of glycine, alanine, serine and cysteine radical cations, as well as their Cα-R fragmentations have been studied at the B3LYP/6-31++G(d,p) level of theory. For all systems the loss of COOH • is found to be the most favourable process. However, when R1 size increases, fragmentations that lead to R1• or R1+ start become competitive. The energy of a C α-R fragmentation can be related to the ionization potential of the two generated fragments, in such a way that the preferred process is the one that leaves the positive charge in the fragment with a lower ionization potential. © 2005 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	191-197
Journal	Journal of Molecular Structure: THEOCHEM
Volume	727
Issue number	1-3 SPEC. ISS.
DOIs	https://doi.org/10.1016/j.theochem.2005.02.053
Publication status	Published - 16 Aug 2005

Keywords

Alanine
Cysteine
Fragmentation
Glycine
Radical cation
Serine

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abstract = "The structure of glycine, alanine, serine and cysteine radical cations, as well as their Cα-R fragmentations have been studied at the B3LYP/6-31++G(d,p) level of theory. For all systems the loss of COOH • is found to be the most favourable process. However, when R1 size increases, fragmentations that lead to R1• or R1+ start become competitive. The energy of a C α-R fragmentation can be related to the ionization potential of the two generated fragments, in such a way that the preferred process is the one that leaves the positive charge in the fragment with a lower ionization potential. {\textcopyright} 2005 Elsevier B.V. All rights reserved.",

keywords = "Alanine, Cysteine, Fragmentation, Glycine, Radical cation, Serine",

author = "S{\'i}lvia Simon and Adri{\`a} Gil and Mariona Sodupe and Juan Bertr{\'a}n",

year = "2005",

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doi = "10.1016/j.theochem.2005.02.053",

language = "English",

volume = "727",

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T1 - Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical study

AU - Simon, Sílvia

AU - Gil, Adrià

AU - Sodupe, Mariona

AU - Bertrán, Juan

PY - 2005/8/16

Y1 - 2005/8/16

N2 - The structure of glycine, alanine, serine and cysteine radical cations, as well as their Cα-R fragmentations have been studied at the B3LYP/6-31++G(d,p) level of theory. For all systems the loss of COOH • is found to be the most favourable process. However, when R1 size increases, fragmentations that lead to R1• or R1+ start become competitive. The energy of a C α-R fragmentation can be related to the ionization potential of the two generated fragments, in such a way that the preferred process is the one that leaves the positive charge in the fragment with a lower ionization potential. © 2005 Elsevier B.V. All rights reserved.

AB - The structure of glycine, alanine, serine and cysteine radical cations, as well as their Cα-R fragmentations have been studied at the B3LYP/6-31++G(d,p) level of theory. For all systems the loss of COOH • is found to be the most favourable process. However, when R1 size increases, fragmentations that lead to R1• or R1+ start become competitive. The energy of a C α-R fragmentation can be related to the ionization potential of the two generated fragments, in such a way that the preferred process is the one that leaves the positive charge in the fragment with a lower ionization potential. © 2005 Elsevier B.V. All rights reserved.

KW - Alanine

KW - Cysteine

KW - Fragmentation

KW - Glycine

KW - Radical cation

KW - Serine

U2 - 10.1016/j.theochem.2005.02.053

DO - 10.1016/j.theochem.2005.02.053

M3 - Article

VL - 727

SP - 191

EP - 197

IS - 1-3 SPEC. ISS.

ER -