Substituent group effects on reorganization and activation energies: Theoretical study of charge transfer reaction through DNA

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Abstract

The density functional theory (DFT) calculations (B3LYP) with aug-cc-pVDZ basis sets on various substituted neutral and radical cationic guanine-cytosine (GC*+) base pairs suggest that an electron-withdrawing ring deactivating substituent group like -NO2, -COOH attached to a G ring lowers the reorganization/activation energy values whereas an electron releasing ring activating group like -OH increases these values. An electron releasing, but a ring deactivating group -F, exhibits its effect in between the above two extreme cases. A weak electron releasing, ring activating methyl group, as well as substituent groups attached to C (cytosine)-ring show almost no effect.

Original languageEnglish (US)
Pages (from-to)154-159
Number of pages6
JournalChemical Physics Letters
Volume486
Issue number4-6
DOIs
StatePublished - Feb 12 2010

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Charge transfer
deoxyribonucleic acid
Activation energy
charge transfer
activation energy
Electrons
rings
Cytosine
DNA
releasing
energy
Guanine
electrons
Density functional theory
guanines
density functional theory

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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title = "Substituent group effects on reorganization and activation energies: Theoretical study of charge transfer reaction through DNA",
abstract = "The density functional theory (DFT) calculations (B3LYP) with aug-cc-pVDZ basis sets on various substituted neutral and radical cationic guanine-cytosine (GC*+) base pairs suggest that an electron-withdrawing ring deactivating substituent group like -NO2, -COOH attached to a G ring lowers the reorganization/activation energy values whereas an electron releasing ring activating group like -OH increases these values. An electron releasing, but a ring deactivating group -F, exhibits its effect in between the above two extreme cases. A weak electron releasing, ring activating methyl group, as well as substituent groups attached to C (cytosine)-ring show almost no effect.",
author = "Arshad Khan",
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AB - The density functional theory (DFT) calculations (B3LYP) with aug-cc-pVDZ basis sets on various substituted neutral and radical cationic guanine-cytosine (GC*+) base pairs suggest that an electron-withdrawing ring deactivating substituent group like -NO2, -COOH attached to a G ring lowers the reorganization/activation energy values whereas an electron releasing ring activating group like -OH increases these values. An electron releasing, but a ring deactivating group -F, exhibits its effect in between the above two extreme cases. A weak electron releasing, ring activating methyl group, as well as substituent groups attached to C (cytosine)-ring show almost no effect.

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