X-RAY DIFFRACTION AND QUANTUM-CHEMICAL ANALYSIS OF A SINGLE CRYSTAL OF 2,5-DIMETHYL- 3,4-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID

Authors

  • Я. П. Ковальский Lviv National Polytechnic University, Lviv 79013
  • В. В. Кинжибало Wroclaw University, Chemical Faculty, Wroclaw 50-383
  • Н. М. Карпяк Lviv National Polytechnic University, Lviv 79013
  • Г. А. Маршалок Lviv National Polytechnic University, Lviv 79013

DOI:

https://doi.org/10.1007/6196

Keywords:

2, 5-dimethyl-3, 4-dihydro-2H-pyran-2-carboxylic acid, quantum-chemical calculations, MOPAC2009, RM1, single crystal X-ray diffraction analysis, Winmostar

Abstract

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.

How to Cite
Kovalskyi, Ya. P.; Kinzhybalo, V. V.; Karpiak, N. M.;
Marshalok, G. O.  Chem. Heterocycl. Compd. 2011, 46, 1443. [Khim. Geterotsikl. Soedin. 2010, 1788.]

For this article in the English edition see DOI 10.1007/s10593-011-0689-0

 

 

 

 

 

 

 

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Published

2021-03-19

Issue

No. 12 (2010)

Section

Original Papers