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

0326802 - ÚOCHB 2010 RIV US eng J - Journal Article
Dračínský, Martin - Kaminský, Jakub - Bouř, Petr
Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging.
Journal of Chemical Physics. Roč. 130, č. 9 (2009), 094106/1-094106/13. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA400550702
Institutional research plan: CEZ:AV0Z40550506
Keywords : NMR * anharmonic forces * vibrational averaging
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.093, year: 2009

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.
Permanent Link: http://hdl.handle.net/11104/0173796