An ab initio study of substituent effects on the excited states of purine derivatives.
Publication/Presentation Date
12-4-2008
Abstract
Several excited singlet electronic states of purine nucleobases and related derivatives have been calculated using high-level multireference perturbation theory methods. Purine derivatives with one or two amino or carbonyl groups substituted at positions C(2) and/or C(6) of the purine ring have been included in the study. The effect of the substituents on excited-state energies and wave functions is examined. Some trends have been observed, such as the fact that substitution at the C(2) position decreases the energy of the first pi --> pi* state considerably. Although basic qualitative features of the effects can be explained with the simple frontier molecular orbital theory, ab initio calculations are required to describe the effects quantitatively.
Volume
112
Issue
48
First Page
12485
Last Page
12491
ISSN
1520-5215
Published In/Presented At
Mburu, E., & Matsika, S. (2008). An ab initio study of substituent effects on the excited states of purine derivatives. The journal of physical chemistry. A, 112(48), 12485–12491. https://doi.org/10.1021/jp807145c
Disciplines
Anesthesiology | Medicine and Health Sciences
PubMedID
18986130
Department(s)
Department of Anesthesiology
Document Type
Article