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13C chemical shift tensors in hypoxanthine and 6-mercaptopurine: effects of substitution, tautomerism, and intermolecular interactions
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SYSNO ASEP 0338583 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title 13C chemical shift tensors in hypoxanthine and 6-mercaptopurine: effects of substitution, tautomerism, and intermolecular interactions Author(s) Maliňáková, K. (CZ)
Novosadová, L. (CZ)
Lahtinen, M. (FI)
Kolehmainen, E. (FI)
Brus, Jiří (UMCH-V) RID, ORCID
Marek, R. (CZ)Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 114, č. 4 (2010), s. 1985-1995Number of pages 11 s. Language eng - English Country US - United States Keywords solid-state NMR ; chemical shift tenzors ; DFT Subject RIV CD - Macromolecular Chemistry R&D Projects 2B08021 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40500505 - UMCH-V (2005-2011) UT WOS 000273948100048 DOI 10.1021/jp9100619 Annotation 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. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2010
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