Overcoming the inadequacy of X-ray powder diffraction in reliable hydrogen location with the aid of first principles calculations: Crystal structure determination of orotaldehyde monohydrate

Journal of Physical Chemistry A

Volumn 113, Issue 1, 2009, Pages 353-359

  Guidoni, Leonardo ^a   Gontrani, Lorenzo ^b   Bencivenni, Luigi ^a   Sadun, Claudia ^a   Ballirano, Paolo ^a  

^a SAPIENZA UNIVERSITY OF ROME   (Italy)

^b CASPUR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

DIFFRACTION; HYDROGEN; MOLECULAR CRYSTALS; OLIGOMERS; POWDERS; X RAY DIFFRACTION;

BUILDING BLOCKS; CENTROSYMMETRIC DIMERS; CRYSTAL STRUCTURE DETERMINATIONS; CYCLIC DIMERS; DENSITY-FUNCTIONAL CALCULATIONS; FIRST-PRINCIPLE CALCULATIONS; FIRST-PRINCIPLES CALCULATIONS; FREE MOLECULES; HYDROGEN ATOMS; INTERMOLECULAR BONDS; POWDER X-RAY DIFFRACTIONS; X-RAY POWDER DIFFRACTIONS;

CRYSTAL STRUCTURE;

EID: 62149112206     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp809076t     Document Type: Article

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