Computation of deuterium isotope perturbation of 13C NMR chemical shifts of alkanes: A local mode zero-point level approach

Journal of Physical Chemistry A

Volumn 114, Issue 46, 2010, Pages 12283-12290

  Yang, Kin S ^a,b   Hudson, Bruce ^a  

^a SYRACUSE UNIVERSITY   (United States)

^b UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADAMANTANES; ALKANE MOLECULES; BEND DEGREE; CYCLO-ALKANES; DEGREES OF FREEDOM; EXPERIMENTAL VALUES; LOCAL MODES; MODEL-BASED; NMR CHEMICAL SHIFTS; NORBORNANE; PROTON SPECTRA; REMAINING DIFFERENCES; THREE DEGREES OF FREEDOM; VIBRATIONAL LEVELS; ZERO-POINT;

BOND LENGTH; CHEMICAL SHIFT; DEUTERIUM; MECHANICS; PARAFFINS; STEREOCHEMISTRY;

DISTRIBUTION FUNCTIONS;

EID: 78649576366     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp105913x     Document Type: Article

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