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Evaluating the Effects of the Nonplanarity of Nucleic Acid Bases on NMR, IR, and Vibrational Circular Dichroism Spectra: A Density Functional Theory Computational Study
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SYSNO ASEP 0347407 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Evaluating the Effects of the Nonplanarity of Nucleic Acid Bases on NMR, IR, and Vibrational Circular Dichroism Spectra: A Density Functional Theory Computational Study Author(s) Vokáčová, Zuzana (UOCHB-X)
Trantírek, Lukáš (BC-A)
Sychrovský, Vladimír (UOCHB-X) RID, ORCIDNumber of authors 3 Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 114, č. 37 (2010), s. 10202-10208Number of pages 7 s. Language eng - English Country US - United States Keywords 3J(C8/6-H1' ; 3JC4/2-H1' ; VCDS Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GPP208/10/P398 GA ČR - Czech Science Foundation (CSF) GAP205/10/0228 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40550506 - UOCHB-X (2005-2011) AV0Z60220518 - PAU-O, BC-A (2005-2011) UT WOS 000281753800030 DOI 10.1021/jp102329t Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2011
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