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

Arshad Khan

doi:10.1016/j.comptc.2013.03.022

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

Arshad Khan

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

7 Scopus citations

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 language	English (US)
Pages (from-to)	136-139
Number of pages	4
Journal	Computational and Theoretical Chemistry
Volume	1013
DOIs	https://doi.org/10.1016/j.comptc.2013.03.022
State	Published - Jun 1 2013

All Science Journal Classification (ASJC) codes

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/j.comptc.2013.03.022

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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",

month = jun,

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 B.V.",

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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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DO - 10.1016/j.comptc.2013.03.022

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VL - 1013

SP - 136

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JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

ER -

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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