Ab initio structure determination of 5-anilinomethylene-2,2-dimethyl-1,3- dioxane-4,6-dione from laboratory powder data - A combined use of X-ray, molecular and solid-state DFT study

Acta Crystallographica Section B: Structural Science

Volumn 63, Issue 3, 2007, Pages 477-484

  Smrčok, Ľubomír ^a   Jorík, Vladimír ^b   Scholtzová, Eva ^a   Milata, Viktor ^b  

^a INSTITUTE OF CHEMISTRY   (Slovakia)

^b SLOVAK UNIVERSITY OF TECHNOLOGY   (Slovakia)

Author keywords

Energy minimization; Meldrum's acid; Rietveld refinement

Indexed keywords

CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; RIETVELD ANALYSIS; SIMULATED ANNEALING; SOLID STATE REACTIONS; X RAY POWDER DIFFRACTION;

BOND-ORBITALS FORMALISM; ENERGY MINIMIZATION; MELDRUMS ACID;

CRYSTAL STRUCTURE;

EID: 34249047284     PISSN: 01087681     EISSN: 01087681     Source Type: Journal    
DOI: 10.1107/S0108768107006568     Document Type: Article

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