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X-Ray diffraction and quantum-chemical analysis of a single crystal of 2,5-dimethyl-3,4-dihydro-2H-pyran-2-carboxylic acid.
Autorzy
Rok wydania
2011
Czasopismo
Chemistry of Heterocyclic Compounds
Numer woluminu
46
Strony
1443-1448
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The structure of synthesized 2,5-dimethyl-3,4-dihydro-2H-pyran-2-carboxylic acid was investigated by the single crystal X-ray diffraction analysis method. It was established that the molecule of the acid exists in the form of the endo isomer while the single crystal exists as a racemate of the two enantiomeric endo stereomers. Quantum-chemical calculations of a model of the macrocell of the acid by means of the semiempirical MOPAC2009 program agree well with the X-ray diffraction data. Keywords: 2,5-dimethyl-3,4-dihydro-2H-pyran-2-carboxylic acid, quantum-chemical calculations, MOPAC2009, RM1, single crystal X-ray diffraction analysis, Winmostar. Pyran derivatives and the dimers of acrolein and its homologs in particular are valuable starting substances for the synthesis of dyes, plasticizers, surface-active substances, fungicides, insecticides, and drugs [1]. The dimers of α-alkylacroleins are synthesized by the Diels–Alder reaction, and their subsequent disproportionation in an alkaline medium by the Cannizzaro reaction leads to the formation of oxidation products (the salts of pyrancarboxylic acids) and reduction products (pyran alcohols) [2]. O
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