GIAO chemical shifts calculations of some polycyclic cage compounds: Unambiguous assignment of NMR signals and stereoisomers

Journal of Molecular Structure

Volumn 1007, Issue , 2012, Pages 191-195

  Salles, Roberta C ^a   Lacerda Jr , Valdemar ^a   Barbosa, Layla Rosário ^a   Ito, Felícia M ^b   De Lima, Dênis P ^b   Dos Santos, Reginaldo B ^a   Greco, Sandro J ^a   Neto, Álvaro C ^a   De Castro, Eustáquio V R ^a   Beatriz, Adilson ^b  

^a FEDERAL UNIVERSITY OF ESPÍRITO SANTO   (Brazil)

^b FEDERAL UNIVERSITY OF MATO GROSSO DO SUL   (Brazil)

Author keywords

Assignments; Cage like compounds; GIAO model; NMR calculations

Indexed keywords

ASSIGNMENTS; BASIS SETS; CAGE COMPOUNDS; CAGE-LIKE COMPOUNDS; NMR CHEMICAL SHIFTS; NMR SIGNALS; POLYCYCLIC COMPOUNDS; THEORETICAL MODELS;

CHEMICAL SHIFT; STEREOCHEMISTRY;

CHEMICAL COMPOUNDS;

EID: 84155163165     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2011.10.045     Document Type: Article

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