DNA Electronic Circular Dichroism on the Inter-Base Pair Scale: An Experimental-Theoretical Case Study of the AT Homo-Oligonucleotide.
A successful elucidation of the near-ultraviolet electronic circular dichroism spectrum of a short double-stranded DNA is reported. Time-dependent density functional theory methods are shown to accurately predict spectra and assign bands on the microscopic base-pair scale, a finding that opens the field for using circular dichroism spectroscopy as a sensitive nanoscale probe of DNA to reveal its complex interactions with the environment.
†Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-58183 Linköping, Sweden.
Florent
F
Di Meo
†Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-58183 Linköping, Sweden.|‡Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense M, Denmark.
Morten N
MN
Pedersen
||Laboratory for Chemistry of Novel Materials, Center for Innovation and Research in Materials and Polymers, University of Mons - UMONS, 20 Place du Parc, B-7000 Mons, Belgium.
Jenifer
J
Rubio-Magnieto
||Laboratory for Chemistry of Novel Materials, Center for Innovation and Research in Materials and Polymers, University of Mons - UMONS, 20 Place du Parc, B-7000 Mons, Belgium.
Mathieu
M
Surin
†Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-58183 Linköping, Sweden.|||Laboratory for Chemistry of Novel Materials, Center for Innovation and Research in Materials and Polymers, University of Mons - UMONS, 20 Place du Parc, B-7000 Mons, Belgium.
Mathieu
M
Linares
†Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-58183 Linköping, Sweden.
Patrick
P
Norman
D020029:Base Pairing; D002942:Circular Dichroism; D004247:DNA / Q000737:chemistry*; D004583:Electrons; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory
D004247:DNA
CPP; DNA; TD-DFT; electronic circular dichroism; first-sphere approach