Počet záznamů: 1
Interpretation of substituent effects on 13C and 15N NMR chemical shifts in 6-substituted purines
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SYSNO ASEP 0369914 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Interpretation of substituent effects on 13C and 15N NMR chemical shifts in 6-substituted purines Tvůrce(i) Standara, Stanislav (UOCHB-X)
Bouzková, K. (CZ)
Straka, Michal (UOCHB-X) RID, ORCID
Zacharová, Z. (CZ)
Hocek, Michal (UOCHB-X) RID, ORCID
Marek, J. (CZ)
Marek, R. (CZ)Celkový počet autorů 7 Zdroj.dok. Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 13, č. 35 (2011), s. 15854-15864Poč.str. 11 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova purine ; nuclear magnetic shielding ; localized molecular orbitals ; conformational dependence Vědní obor RIV CC - Organická chemie CEP GA203/09/2037 GA ČR - Grantová agentura ČR CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000294167700016 DOI 10.1039/c1cp20680j Anotace 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2012
Počet záznamů: 1