Repozytorium
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Kolekcje
Inne
Structural characterization of derivatives of 4-methylcoumarin : theoretical and experimental studies.
Autorzy
Rok wydania
2013
Czasopismo
Journal of Molecular Structure
Numer woluminu
1043
Strony
109-115
DOI
10.1016/j.molstruc.2013.04.007
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The quantum chemical conformational analysis was performed for 4-methylcoumarin derivatives substituted with the hydroxy, acetyl and/or alkoxy groups. Their crystal structures were determined by a single crystal X-ray crystallography. The structural data in the solid were compared with the results of the quantum chemical analysis in the gas phase. The results indicated that the coumarin system is nearly planar and several conformers differing in the orientation of the methoxy and acetyl groups are observed. The stereochemistry of the lowest energy rotamers in the gas phase is retained in solid state; intermolecular forces are to weak for inducing conformational changes. In the crystals of studied 4-methylcoumarin derivatives the π⋯π stacking of benzopyran systems is a very characteristic and persistent feature of the molecular association. The extend of the π⋯π overlapping depends on substituents.
Słowa kluczowe
Coumarin derivatives, DFT calculation, crystal structure, π⋯π Interactions
Adres publiczny
http://dx.doi.org/10.1016/j.molstruc.2013.04.007
Strona internetowa wydawcy
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