A Computational Chemistry Study of Phenyl-N-ter-butyl Nitrone Spin-Trap Molecules

Scott Kirkby; Jacob T. Fosso

A Computational Chemistry Study of Phenyl-N-ter-butyl Nitrone Spin-Trap Molecules

Scott Kirkby
, Jacob T. Fosso

Department of Chemistry

Research output: Contribution to conference › Presentation

Abstract

Many defects in physiol. processes are due to free radical damage. For example, reactive oxygen species, nitric oxide and hydroxyl radicals have been implicated in the parthenogenesis of cancer, diabetes mellitus, and rheumatoid arthritis. This work involved the characterization of phenyl-N-ter-Bu nitrone (PBN) type spin traps and compared the results with the more studied dimethyl-1-pyrroline-N-oxide (DMPO) type spin traps using the hydroxyl radical. Calcns. were carried out at the d. functional theory level (DFT). The energies of the optimized structures, hyperfine calcns. in gaseous and aq. phases of the spin traps and the hydroxyl radical adduct were calcd. at the B3LYP correlation and at the 6-31G (d) and 6-311G (2df, p) basis sets resp. The dielec. effect on the performance of the spin trap was detd. using the polarized continuum model. The results show a localization of spin densities in both cases

Original language	American English
State	Published - Oct 2007
Event	59th Southeast Regional Meeting of the American Chemical Society - Greenville, SC Duration: Oct 24 2007 → Oct 27 2007

Conference

Conference	59th Southeast Regional Meeting of the American Chemical Society
Period	10/24/07 → 10/27/07

Keywords

chemistry
molecules
nitrone
phenyl-n-ter-butyl
spin trap
study

Disciplines

Education
Chemistry

Cite this

@conference{57f81ad2e04d4912ac06faca6a02154a,

title = "A Computational Chemistry Study of Phenyl-N-ter-butyl Nitrone Spin-Trap Molecules",

abstract = " Many defects in physiol. processes are due to free radical damage. For example, reactive oxygen species, nitric oxide and hydroxyl radicals have been implicated in the parthenogenesis of cancer, diabetes mellitus, and rheumatoid arthritis. This work involved the characterization of phenyl-N-ter-Bu nitrone (PBN) type spin traps and compared the results with the more studied dimethyl-1-pyrroline-N-oxide (DMPO) type spin traps using the hydroxyl radical. Calcns. were carried out at the d. functional theory level (DFT). The energies of the optimized structures, hyperfine calcns. in gaseous and aq. phases of the spin traps and the hydroxyl radical adduct were calcd. at the B3LYP correlation and at the 6-31G (d) and 6-311G (2df, p) basis sets resp. The dielec. effect on the performance of the spin trap was detd. using the polarized continuum model. The results show a localization of spin densities in both cases ",

keywords = "chemistry, molecules, nitrone, phenyl-n-ter-butyl, spin trap, study",

author = "Scott Kirkby and Fosso, \{Jacob T.\}",

year = "2007",

month = oct,

language = "American English",

note = "59th Southeast Regional Meeting of the American Chemical Society ; Conference date: 24-10-2007 Through 27-10-2007",

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TY - CONF

T1 - A Computational Chemistry Study of Phenyl-N-ter-butyl Nitrone Spin-Trap Molecules

AU - Kirkby, Scott

AU - Fosso, Jacob T.

PY - 2007/10

Y1 - 2007/10

N2 - Many defects in physiol. processes are due to free radical damage. For example, reactive oxygen species, nitric oxide and hydroxyl radicals have been implicated in the parthenogenesis of cancer, diabetes mellitus, and rheumatoid arthritis. This work involved the characterization of phenyl-N-ter-Bu nitrone (PBN) type spin traps and compared the results with the more studied dimethyl-1-pyrroline-N-oxide (DMPO) type spin traps using the hydroxyl radical. Calcns. were carried out at the d. functional theory level (DFT). The energies of the optimized structures, hyperfine calcns. in gaseous and aq. phases of the spin traps and the hydroxyl radical adduct were calcd. at the B3LYP correlation and at the 6-31G (d) and 6-311G (2df, p) basis sets resp. The dielec. effect on the performance of the spin trap was detd. using the polarized continuum model. The results show a localization of spin densities in both cases

AB - Many defects in physiol. processes are due to free radical damage. For example, reactive oxygen species, nitric oxide and hydroxyl radicals have been implicated in the parthenogenesis of cancer, diabetes mellitus, and rheumatoid arthritis. This work involved the characterization of phenyl-N-ter-Bu nitrone (PBN) type spin traps and compared the results with the more studied dimethyl-1-pyrroline-N-oxide (DMPO) type spin traps using the hydroxyl radical. Calcns. were carried out at the d. functional theory level (DFT). The energies of the optimized structures, hyperfine calcns. in gaseous and aq. phases of the spin traps and the hydroxyl radical adduct were calcd. at the B3LYP correlation and at the 6-31G (d) and 6-311G (2df, p) basis sets resp. The dielec. effect on the performance of the spin trap was detd. using the polarized continuum model. The results show a localization of spin densities in both cases

KW - chemistry

KW - molecules

KW - nitrone

KW - phenyl-n-ter-butyl

KW - spin trap

KW - study

M3 - Presentation

T2 - 59th Southeast Regional Meeting of the American Chemical Society

Y2 - 24 October 2007 through 27 October 2007

ER -