A Quantum Chemical Study of Intramolecular Charge Transfer in a Closely-Spaced, Donor−Acceptor Molecule

2004 ◽  
Vol 108 (7) ◽  
pp. 1242-1249 ◽  
Author(s):  
Ata Amini ◽  
Anthony Harriman
Keyword(s):  
Charge Transfer ◽  
Quantum Chemical ◽  
Intramolecular Charge Transfer ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Acceptor Molecule ◽  
Donor Acceptor

IMPORTANCE OF CHARGE TRANSFER EXCITATIONS IN DNA ELECTRON SPECTRUM: A ZINDO SEMIEMPIRICAL QUANTUM-CHEMICAL STUDY

2004 ◽  
Vol 18 (16) ◽  
pp. 825-831 ◽  
Author(s):  
E. B. STARIKOV
Keyword(s):  
Charge Transfer ◽  
Quantum Chemical ◽  
Spectral Band ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Molecular Orbitals ◽  
Base Pairs ◽  
Purine Base ◽  
Dna Conformations

Electron spectra of DNA model compounds, adenosine-thymidine and guanosine-cytidine nucleoside base pairs, as well as the relevant homogeneous stacked base pair steps in A-DNA and B-DNA conformations, were investigated using ZINDO semiempirical quantum-chemical method. This work confirms that, in DNA with intact Watson–Crick hydrogen bonding and base stacking, the highest occupied molecular orbitals (HOMO) are residing on purine base residues, whereas the lowest unoccupied molecular orbitals (LUMO) — on pyrimidine base residues. In general, the present results are satisfactorily comparable with the available experimental data. The role of charge transfer excitations in the polymer DNA 260 nm spectral band is discussed.

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