About: Interpretation of substituent effects on 13C and 15N NMR chemical shifts in 6-substituted purines

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About: Interpretation of substituent effects on 13C and 15N NMR chemical shifts in 6-substituted purines Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The present work aims to analyze the effects of substituents on the electron distribution in the purine core as reflected by NMR chemical shifts. We collected a comprehensive set of experimental NMR data for a variety of 6-substituted purines and determined the molecular and crystal structures of three derivatives by X-ray diffraction. The density-functional methods have been employed to enable understanding of the substituent-induced changes in the NMR chemical shifts of the atoms in the purine skeleton. Analyses of the nuclear shielding using localized molecular orbitals (LMOs) were used to break down the values of the isotropic 13C and 15N NMR chemical shifts and the chemical shift tensors into the contributions of the individual LMOs. The experimental and calculated trends in the chemical shift of the N-3 atom correlate nicely with the Hammett constants and the calculated natural charges on N-3, whereas the contributions of the LMOs to the N-1 and C-6 chemical shifts are found to be more complex. The present work aims to analyze the effects of substituents on the electron distribution in the purine core as reflected by NMR chemical shifts. We collected a comprehensive set of experimental NMR data for a variety of 6-substituted purines and determined the molecular and crystal structures of three derivatives by X-ray diffraction. The density-functional methods have been employed to enable understanding of the substituent-induced changes in the NMR chemical shifts of the atoms in the purine skeleton. Analyses of the nuclear shielding using localized molecular orbitals (LMOs) were used to break down the values of the isotropic 13C and 15N NMR chemical shifts and the chemical shift tensors into the contributions of the individual LMOs. The experimental and calculated trends in the chemical shift of the N-3 atom correlate nicely with the Hammett constants and the calculated natural charges on N-3, whereas the contributions of the LMOs to the N-1 and C-6 chemical shifts are found to be more complex. (en)
Title	Interpretation of substituent effects on 13C and 15N NMR chemical shifts in 6-substituted purines Interpretation of substituent effects on 13C and 15N NMR chemical shifts in 6-substituted purines (en)
skos:prefLabel	Interpretation of substituent effects on 13C and 15N NMR chemical shifts in 6-substituted purines Interpretation of substituent effects on 13C and 15N NMR chemical shifts in 6-substituted purines (en)
skos:notation	RIV/61388963:_____/11:00369914!RIV12-AV0-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(ED1.1.00/02.0068), P(GA203/09/2037), P(LC06030), Z(AV0Z40550506), Z(MSM0021622410), Z(MSM0021622413)
http://linked.open...iv/cisloPeriodika	35
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Hocek, Michal Standara, Stanislav Straka, Michal
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	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	205512
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/11:00369914
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	purine; nuclear magnetic shielding; localized molecular orbitals; conformational dependence (en)
http://linked.open.../riv/klicoveSlovo	conformational dependence localized molecular orbitals nuclear magnetic shielding purine
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[9362C72DEEF9]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...vavai/riv/projekt	Multiscale modeling of endohedral fullerenes. Molecular dynamics, electronic structure, and molecular properties Central european institute of technology Biomolecular centre
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	13
http://linked.open...iv/tvurceVysledku	Hocek, Michal Straka, Michal Zacharová, Z. Bouzková, K. Marek, J. Marek, R. Standara, Stanislav
http://linked.open...ain/vavai/riv/wos	000294167700016
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství Proteiny v metabolismu a při interakci organismů s prostředím Physical and chemical properties of advanced materials and structures
issn	1463-9076
number of pages	11 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/c1cp20680j

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