Evaluation of various DFT protocols for computing1H and 13C chemical shifts to distinguish stereoisomers: Diastereomeric 2-, 3-, and 4-methylcyclohexanols as a test set

Journal of Physical Organic Chemistry

Volumn 20, Issue 5, 2007, Pages 345-354

  Wiitala, Keith W ^a   Al Rashid, Ziyad F ^a   Dvornikovs, Vadims ^a   Hoye, Thomas R ^a   Cramer, Christopher J ^a  

^a University of Minnesota   (United States)

Author keywords

Density functional theory; NMR

Indexed keywords

ALCOHOLS; DENSITY FUNCTIONAL THEORY; ISOMERS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTONS; SOLVATION;

BOLTZMANN DISTRIBUTION; CONFORMATIONAL ISOMERS; STEREOISOMERS;

STEREOCHEMISTRY;

EID: 34249745665     PISSN: 08943230     EISSN: 10991395     Source Type: Journal    
DOI: 10.1002/poc.1151     Document Type: Article

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