Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/xmlui/handle/100/15970
Title: Investigation of dissociative electron attachment to 2 '-deoxycytidine-3 '-monophosphate using DFT method and time dependent wave packet approach
Authors: BHOWMICK, S
RENJITH, B
MISHRA, MK
SARMA, M
Issue Date: 2012
Publisher: AMER INST PHYSICS
Citation: JOURNAL OF CHEMICAL PHYSICS, 137(6)
Abstract: Effect of electron correlation on single strand breaks (SSBs) induced by low energy electron (LEE) has been investigated in a fragment excised from a DNA, viz., 2'-deoxycytidine-3'-monophosphate [3'-dCMPH] molecule in gas phase at DFT-B3LYP/6-31+G(d) accuracy level and using local complex potential based time dependent wave packet (LCP-TDWP) approach. The results obtained, in conjunction with our earlier investigation, show the possibility of SSB at very low energy (0.15 eV) where the LEE transfers from pi* to sigma* resonance state which resembles a S(N)2 type mechanism. In addition, for the first time, an indication of quantum mechanical tunneling in strand breaking is seen from the highest anionic bound vibrational state (chi(5)), which may have a substantial role during DNA damage. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4740461]
URI: http://dx.doi.org/10.1063/1.4740461
http://dspace.library.iitb.ac.in/jspui/handle/100/15970
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