Singh, Raman K. ; Ortiz, J. V. ; Mishra, Manoj K. (2010) Tautomeric forms of adenine: vertical ionization energies and Dyson orbitals International Journal of Quantum Chemistry, 110 (10). pp. 1901-1915. ISSN 0020-7608
Full text not available from this repository.
Official URL: http://onlinelibrary.wiley.com/doi/10.1002/qua.223...
Related URL: http://dx.doi.org/10.1002/qua.22363
Abstract
For the MP2/6-311++g(2df,p) optimized geometry of all the 14 adenine tautomers, the first three vertical ionization energies have been calculated using several electron propagator decouplings. The corresponding Dyson orbitals provide detailed insight into the role of structural variations in different adenine tautomers. Changes in the electron binding energies and the corresponding Dyson orbital amplitudes have been correlated with tautomeric proton shifts and changes in conjugation patterns.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
| Keywords: | Vertical Ionization Energies; Electron Propagator Decouplings; Dyson Orbital; Electron Binding Energies |
| ID Code: | 20227 |
| Deposited On: | 20 Nov 2010 14:49 |
| Last Modified: | 08 Jun 2011 04:30 |
Repository Staff Only: item control page
