Reorganization, activation and ionization energies for hole transfer reactions through inosine-cytosine, 2-aminopurine - Thymine, adenine-thymine, and guanine-cytosine base pairs: A computational study

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Abstract

Ionization energies of purine and pyrimidine bases and their base pairs are calculated together with the reorganization energies for hole transfer through DNA bases by applying the B3LYP/6-311++G** method. The results suggest that the vertical ionization energy (VIE) is the maximum for inosine-cytosine (IC, 8.02ev) followed by adenine-thymine (AT, 7.88ev), 2-aminopurine-thymine (ApT, 7.72ev) and guanine-cytosine (GC, 7.29ev) base pairs. The adiabatic ionization energy (AIE) values for IC and AT are the same (7.70ev) followed by ApT (7.52ev) and GC (6.92ev). Among the barrier heights calculated, the GC→AT (or G→A) hole transfer involves the maximum barrier height (0.723ev) followed by G→I (0.686ev). The A→A hole transfer involves the smallest barrier (0.106ev).

Original languageEnglish (US)
Pages (from-to)136-139
Number of pages4
JournalComputational and Theoretical Chemistry
Volume1013
DOIs
StatePublished - Jun 1 2013

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2-Aminopurine
Inosine
Thymine
thymine
Ionization potential
guanines
Cytosine
Energy Transfer
adenines
Guanine
Adenine
Base Pairing
Activation energy
activation energy
ionization
purines
energy
DNA
pyrimidines
deoxyribonucleic acid

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

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title = "Reorganization, activation and ionization energies for hole transfer reactions through inosine-cytosine, 2-aminopurine - Thymine, adenine-thymine, and guanine-cytosine base pairs: A computational study",
abstract = "Ionization energies of purine and pyrimidine bases and their base pairs are calculated together with the reorganization energies for hole transfer through DNA bases by applying the B3LYP/6-311++G** method. The results suggest that the vertical ionization energy (VIE) is the maximum for inosine-cytosine (IC, 8.02ev) followed by adenine-thymine (AT, 7.88ev), 2-aminopurine-thymine (ApT, 7.72ev) and guanine-cytosine (GC, 7.29ev) base pairs. The adiabatic ionization energy (AIE) values for IC and AT are the same (7.70ev) followed by ApT (7.52ev) and GC (6.92ev). Among the barrier heights calculated, the GC→AT (or G→A) hole transfer involves the maximum barrier height (0.723ev) followed by G→I (0.686ev). The A→A hole transfer involves the smallest barrier (0.106ev).",
author = "Arshad Khan",
year = "2013",
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day = "1",
doi = "10.1016/j.comptc.2013.03.022",
language = "English (US)",
volume = "1013",
pages = "136--139",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier BV",

}

TY - JOUR

T1 - Reorganization, activation and ionization energies for hole transfer reactions through inosine-cytosine, 2-aminopurine - Thymine, adenine-thymine, and guanine-cytosine base pairs

T2 - A computational study

AU - Khan, Arshad

PY - 2013/6/1

Y1 - 2013/6/1

N2 - Ionization energies of purine and pyrimidine bases and their base pairs are calculated together with the reorganization energies for hole transfer through DNA bases by applying the B3LYP/6-311++G** method. The results suggest that the vertical ionization energy (VIE) is the maximum for inosine-cytosine (IC, 8.02ev) followed by adenine-thymine (AT, 7.88ev), 2-aminopurine-thymine (ApT, 7.72ev) and guanine-cytosine (GC, 7.29ev) base pairs. The adiabatic ionization energy (AIE) values for IC and AT are the same (7.70ev) followed by ApT (7.52ev) and GC (6.92ev). Among the barrier heights calculated, the GC→AT (or G→A) hole transfer involves the maximum barrier height (0.723ev) followed by G→I (0.686ev). The A→A hole transfer involves the smallest barrier (0.106ev).

AB - Ionization energies of purine and pyrimidine bases and their base pairs are calculated together with the reorganization energies for hole transfer through DNA bases by applying the B3LYP/6-311++G** method. The results suggest that the vertical ionization energy (VIE) is the maximum for inosine-cytosine (IC, 8.02ev) followed by adenine-thymine (AT, 7.88ev), 2-aminopurine-thymine (ApT, 7.72ev) and guanine-cytosine (GC, 7.29ev) base pairs. The adiabatic ionization energy (AIE) values for IC and AT are the same (7.70ev) followed by ApT (7.52ev) and GC (6.92ev). Among the barrier heights calculated, the GC→AT (or G→A) hole transfer involves the maximum barrier height (0.723ev) followed by G→I (0.686ev). The A→A hole transfer involves the smallest barrier (0.106ev).

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U2 - 10.1016/j.comptc.2013.03.022

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