Semiexperimental equilibrium structures for the equatorial conformers of N-methylpiperidone and tropinone by the mixed estimation method

Journal of Physical Chemistry A

Volumn 116, Issue 34, 2012, Pages 8684-8692

  Demaison, Jean ^a   Craig, Norman C ^b   Cocinero, Emilio J ^c   Grabow, Jens Uwe ^d   Lesarri, Alberto ^e   Rudolph, Heinz Dieter ^f  

^a UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

^b OBERLIN COLLEGE   (United States)

^c UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^d LEIBNIZ UNIVERSITY HANNOVER   (Germany)

^e UNIVERSITY OF VALLADOLID   (Spain)

^f UNIVERSITY OF ULM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; AB INITIO METHOD; EQUATORIAL CONFORMERS; EQUILIBRIUM ROTATIONAL CONSTANT; EQUILIBRIUM STRUCTURES; ESTIMATION METHODS; FORCE FIELDS; HEAVY ATOMS; ISOTOPOLOGUES; ROTATIONAL CONSTANTS; STRUCTURAL MOTIFS; STRUCTURAL PARAMETER; WEIGHTED LEAST SQUARES;

CALCULATIONS; MICROWAVE SPECTROSCOPY; MOLECULES;

EQUILIBRIUM CONSTANTS;

EID: 84865682928     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp304178n     Document Type: Article

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