13C chemical shift tensors in hypoxanthine and 6-mercaptopurine: effects of substitution, tautomerism, and intermolecular interactions

0338583 - ÚMCH 2010 RIV US eng J - Journal Article
Maliňáková, K. - Novosadová, L. - Lahtinen, M. - Kolehmainen, E. - Brus, Jiří - Marek, R.
13C chemical shift tensors in hypoxanthine and 6-mercaptopurine: effects of substitution, tautomerism, and intermolecular interactions.
Journal of Physical Chemistry A. Roč. 114, č. 4 (2010), s. 1985-1995. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA MŠMT 2B08021
Institutional research plan: CEZ:AV0Z40500505
Keywords : solid-state NMR * chemical shift tenzors * DFT
Subject RIV: CD - Macromolecular Chemistry
Impact factor: 2.732, year: 2010

Principal values of the C-13 chemical shift tensor (CST,) are measured for two biologically interesting and structurally related compounds, hypoxanthine and 6-mercaptopurine, and differences in the values are discussed with all attempt to reveal chemical shifts sensitive to substitution and prototropic tautomerism in the purine ring. Furthermore, methods of density-functional theory (DFT) are used to calculate principal values of the C-13 chemical shift tensor and orientations of the principal components.
Permanent Link: http://hdl.handle.net/11104/0005713