A test of the single-conformation hypothesis in the analysis of NMR data for small polar molecules: A force field comparison

Journal of Organic Chemistry

Volumn 64, Issue 11, 1999, Pages 3979-3986

  Nevins, Neysa ^a   Cicero, Daniel ^b   Snyder, James P ^a  

^a EMORY UNIVERSITY   (United States)

^b IRBM   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

KETONE DERIVATIVE; TRICYCLIC KETONE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL REACTION; CHEMICAL STRUCTURE; CONFORMATION; DIASTEREOISOMER; ELECTRICITY; GEOMETRY; ISOMERISM; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; NUCLEAR OVERHAUSER EFFECT; X RAY CRYSTALLOGRAPHY;

EID: 0033612194     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo9824450     Document Type: Article

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55. MM3(96) is not equipped to optimize a structure with more than ten internal constraints. As a result, we employed MM3*/Macromodel as a surrogate for this calculation. All missing parameters were supplemented with MM3(96) values.