| MALIŇÁKOVÁ, Kateřina, Lucie NOVOSADOVÁ, Manu LAHTINEN, Erkki KOLEHMAINEN, Jiří BRUS a Radek MAREK. 13C Chemical Shift Tensors in Hypoxanthine and 6-Mercaptopurine : Effects of Substitution, Tautomerism, and Intermolecular Interactions. The Journal of Physical Chemistry A. Washington: Americal Chemical Society, 2010, roč. 114, č. 4, s. 1985-1995. ISSN 1089-5639. Dostupné z: https://dx.doi.org/10.1021/jp9100619. |
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@article{858923,
author = {Maliňáková, Kateřina and Novosadová, Lucie and Lahtinen, Manu and Kolehmainen, Erkki and Brus, Jiří and Marek, Radek},
article_location = {Washington},
article_number = {4},
doi = {http://dx.doi.org/10.1021/jp9100619},
keywords = {solid-state NMR; DFTcalculations; X-ray powder diffraction; hydrogen bonding; stacking interactions},
language = {eng},
issn = {1089-5639},
journal = {The Journal of Physical Chemistry A},
title = {13C Chemical Shift Tensors in Hypoxanthine and 6-Mercaptopurine : Effects of Substitution, Tautomerism, and Intermolecular Interactions},
url = {http://dx.doi.org/10.1021/jp9100619},
volume = {114},
year = {2010}
}
TY - JOUR
ID - 858923
AU - Maliňáková, Kateřina - Novosadová, Lucie - Lahtinen, Manu - Kolehmainen, Erkki - Brus, Jiří - Marek, Radek
PY - 2010
TI - 13C Chemical Shift Tensors in Hypoxanthine and 6-Mercaptopurine : Effects of Substitution, Tautomerism, and Intermolecular Interactions
JF - The Journal of Physical Chemistry A
VL - 114
IS - 4
SP - 1985-1995
EP - 1985-1995
PB - Americal Chemical Society
SN - 10895639
KW - solid-state NMR
KW - DFTcalculations
KW - X-ray powder diffraction
KW - hydrogen bonding
KW - stacking interactions
UR - http://dx.doi.org/10.1021/jp9100619
L2 - http://dx.doi.org/10.1021/jp9100619
N2 - Principal values of the 13C 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 an 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 13C chemical shift tensor and orientations of the principal components. Values calculated for isolated molecules are compared to those for several supramolecular clusters and then to experimental data to investigate the degree of modulation of the 13C CSTs by molecular packing. Focusing on the protonated carbons, C2 and C8, which are crucial for relaxation measurements, we show that neglecting intermolecular interactions can lead to errors as large as 30 ppm in the delta22 principal component.
ER -
MALIŇÁKOVÁ, Kateřina, Lucie NOVOSADOVÁ, Manu LAHTINEN, Erkki KOLEHMAINEN, Jiří BRUS a Radek MAREK. 13C Chemical Shift Tensors in Hypoxanthine and 6-Mercaptopurine : Effects of Substitution, Tautomerism, and Intermolecular Interactions. \textit{The Journal of Physical Chemistry A}. Washington: Americal Chemical Society, 2010, roč.~114, č.~4, s.~1985-1995. ISSN~1089-5639. Dostupné z: https://dx.doi.org/10.1021/jp9100619.
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