Combined NMR three-bond scalar coupling measurements and QM calculations to calculate OH-rotamer equilibrium of polyalcohols

Journal of Computational Chemistry

Volumn 30, Issue 4, 2009, Pages 540-550

  Kövér, Katalin E ^a   Beke, Tamás ^b   Lipták, András ^a   Perczel, András ^b  

^a UNIVERSITY OF DEBRECEN   (Hungary)

^b EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

Ab initio; Alcohols; Conformation; DFT; NMR; Saccharides

Indexed keywords

AB INITIO; ANOMERS; ATOMIC LEVELS; CONFORMATIONAL PROPERTIES; COUPLING CONSTANTS; DFT; FULLY INTEGRATED; GLUCOPYRANOSIDE; HETERONUCLEAR; HOMONUCLEAR; MODEL COMPOUNDS; MOLECULAR CONFORMERS; NMR; POLYALCOHOLS; ROTAMER; SACCHARIDES; SCALAR COUPLINGS;

ATOMS; GLUCOSE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; PROTONS;

NUCLEAR MAGNETIC RESONANCE;

ALCOHOL DERIVATIVE; CHLOROFORM; GLUCOSE; POLYMER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ISOMERISM; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; VACUUM;

ALCOHOLS; CHLOROFORM; GLUCOSE; ISOMERISM; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; POLYMERS; QUANTUM THEORY; VACUUM;

EID: 60849122554     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21084     Document Type: Article

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