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Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging

SYSNO ASEP	0326802
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging
Author(s)	Dračínský, Martin (UOCHB-X)_{RID, ORCID} Kaminský, Jakub (UOCHB-X)_{RID, ORCID} Bouř, Petr (UOCHB-X)_{RID, ORCID}
Number of authors	3
Source Title	Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606 Roč. 130, č. 9 (2009), 094106/1-094106/13
Number of pages	13 s.
Language	eng - English
Country	US - United States
Keywords	NMR ; anharmonic forces ; vibrational averaging
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GA203/06/0420 GA ČR - Czech Science Foundation (CSF)
	GA202/07/0732 GA ČR - Czech Science Foundation (CSF)
	IAA400550702 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000264522900006
DOI	10.1063/1.3081317
Annotation	Relative importance of anharmonic corrections to molecular vibrational energies, nuclear magnetic resonance chemical shifts, and J-coupling constants was assessed for a model set of methane derivatives, differently charged alanine forms, and sugar models.
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	2010

Number of the records: 1