Počet záznamů: 1

Evaluating the Effects of the Nonplanarity of Nucleic Acid Bases on NMR, IR, and Vibrational Circular Dichroism Spectra: A Density Functional Theory Computational Study

SYSNO ASEP	0347407
Druh ASEP	J - Článek v odborném periodiku
Zařazení RIV	J - Článek v odborném periodiku
Poddruh J	Článek ve WOS
Název	Evaluating the Effects of the Nonplanarity of Nucleic Acid Bases on NMR, IR, and Vibrational Circular Dichroism Spectra: A Density Functional Theory Computational Study
Tvůrce(i)	Vokáčová, Zuzana (UOCHB-X) Trantírek, Lukáš (BC-A) Sychrovský, Vladimír (UOCHB-X)_{RID, ORCID}
Celkový počet autorů	3
Zdroj.dok.	Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639 Roč. 114, č. 37 (2010), s. 10202-10208
Poč.str.	7 s.
Jazyk dok.	eng - angličtina
Země vyd.	US - Spojené státy americké
Klíč. slova	3J(C8/6-H1' ; 3JC4/2-H1' ; VCDS
Vědní obor RIV	CF - Fyzikální chemie a teoretická chemie
CEP	GPP208/10/P398 GA ČR - Grantová agentura ČR
	GAP205/10/0228 GA ČR - Grantová agentura ČR
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
	AV0Z60220518 - PAU-O, BC-A (2005-2011)
UT WOS	000281753800030
DOI	10.1021/jp102329t
Anotace	The pyramidalizations of N9/1 glycosidic nitrogens in DNA and RNA nucleosides were found to have significant effects on the structural interpretation of the 3J(C4/2-H1′) and 3J(C8/6-H1′) NMR scalar couplings in purine/pyrimidine nucleosides. The calculated structural deforomations in nucleosides are depended on sugar-to-base orientation. The sign alternation of this correction in syn and anti nucleosides arises from the stereoinversion of the N9/1 glycosidic nitrogen occurring upon reorientation of the glycosidic torsion. Utilization of the calculated phase-shift corrections in the design of Karplus equations for the 3J couplings was suggested, and the effects on structural interpretation of the experimental couplings were evaluated. The calculated effects on IR and vibrational circular dichroism (VCD) spectra were only minor.
Pracoviště	Ústav organické chemie a biochemie
Kontakt	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Rok sběru	2011

Počet záznamů: 1