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 language | English (US) |
|---|---|
| Pages (from-to) | 154-159 |
| Number of pages | 6 |
| Journal | Chemical Physics Letters |
| Volume | 486 |
| Issue number | 4-6 |
| DOIs | |
| State | Published - Feb 12 2010 |
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All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Substituent group effects on reorganization and activation energies : Theoretical study of charge transfer reaction through DNA. / Khan, Arshad.
In: Chemical Physics Letters, Vol. 486, No. 4-6, 12.02.2010, p. 154-159.Research output: Contribution to journal › Article
TY - JOUR
T1 - Substituent group effects on reorganization and activation energies
T2 - Theoretical study of charge transfer reaction through DNA
AU - Khan, Arshad
PY - 2010/2/12
Y1 - 2010/2/12
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=75349092322&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=75349092322&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2009.12.093
DO - 10.1016/j.cplett.2009.12.093
M3 - Article
AN - SCOPUS:75349092322
VL - 486
SP - 154
EP - 159
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -