About: 13C Chemical Shift Tensors in Hypoxanthine and 6-Mercaptopurine : Effects of Substitution, Tautomerism, and Intermolecular Interactions

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About: 13C Chemical Shift Tensors in Hypoxanthine and 6-Mercaptopurine : Effects of Substitution, Tautomerism, and Intermolecular Interactions Goto Sponge NotDistinct Permalink

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Description	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. 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. (en)
Title	13C Chemical Shift Tensors in Hypoxanthine and 6-Mercaptopurine : Effects of Substitution, Tautomerism, and Intermolecular Interactions 13C Chemical Shift Tensors in Hypoxanthine and 6-Mercaptopurine : Effects of Substitution, Tautomerism, and Intermolecular Interactions (en)
skos:prefLabel	13C Chemical Shift Tensors in Hypoxanthine and 6-Mercaptopurine : Effects of Substitution, Tautomerism, and Intermolecular Interactions 13C Chemical Shift Tensors in Hypoxanthine and 6-Mercaptopurine : Effects of Substitution, Tautomerism, and Intermolecular Interactions (en)
skos:notation	RIV/00216224:14310/10:00042954!RIV11-MSM-14310___
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(2B08021), P(LC06030), S, Z(AV0Z40500505), Z(MSM0021622413)
http://linked.open...iv/cisloPeriodika	4
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Bouzková, Kateřina Novosadová, Lucie Marek, Radek
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	300812
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/10:00042954
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	solid-state NMR; DFTcalculations; X-ray powder diffraction; hydrogen bonding; stacking interactions (en)
http://linked.open.../riv/klicoveSlovo	hydrogen bonding X-ray powder diffraction DFTcalculations stacking interactions solid-state NMR
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[FEBB528BAFA5]
http://linked.open...i/riv/nazevZdroje	The Journal of Physical Chemistry A
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Biomolecular centre NMR crystallography of active pharmaceuticals ingredients for industrial applications
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	114
http://linked.open...iv/tvurceVysledku	Marek, Radek Novosadová, Lucie Brus, Jiří Lahtinen, Manu Maliňáková, Kateřina Kolehmainen, Erkki
http://linked.open...ain/vavai/riv/wos	000273948100048
http://linked.open...n/vavai/riv/zamer	Progresivní makromolekulární materiály a supramolekulární systémy: syntéza a studium vlastností, jevů a možností využití pro speciální aplikace a moderní technologie Proteiny v metabolismu a při interakci organismů s prostředím
issn	1089-5639
number of pages	11 (xsd:int)
http://localhost/t...ganizacniJednotka	14310
is http://linked.open...avai/riv/vysledek of	13C Chemical Shift Tensors in Hypoxanthine and 6-Mercaptopurine : Effects of Substitution, Tautomerism, and Intermolecular Interactions 13C Chemical Shift Tensors in Hypoxanthine and 6-Mercaptopurine : Effects of Substitution, Tautomerism, and Intermolecular Interactions 13C Chemical Shift Tensors in Hypoxanthine and 6-Mercaptopurine : Effects of Substitution, Tautomerism, and Intermolecular Interactions

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