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Structural analogy between β′ triacylglycerols and n ‐alkanes. Toward the crystal structure of β′‐2 p.p+2.p triacylglycerols
Author(s) -
van de Streek Jacco,
Verwer Paul,
de Gelder René,
Hollander Frank
Publication year - 1999
Publication title -
journal of the american oil chemists' society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.512
H-Index - 117
eISSN - 1558-9331
pISSN - 0003-021X
DOI - 10.1007/s11746-999-0147-7
Subject(s) - orthorhombic crystal system , crystal structure , molecular mechanics , analogy , intramolecular force , crystallography , chemistry , chain (unit) , materials science , stereochemistry , molecular dynamics , physics , computational chemistry , quantum mechanics , linguistics , philosophy
The structural elements of the β′‐2 polymorph of 1,3‐dilauroyl‐2‐myristoylglycerol as found by Birker et al. ( J. Am. Oil Chem. Soc. 68 :895–906, 1991) were also observed in the crystal structures of other long‐chain compounds. This analogy led to the assembly of a β′‐2 structure at the atomic level from known crystallographic data. The structure was optimized by molecular mechanics and was consistent with experimental data, including satisfactory reproduction of the X‐ray powder pattern. To the best of our knowledge, this is the first β′ structure with a 1,2 configuration and an intramolecular orthorhombic subcell which is fully optimized by molecular mechanics to date. It shows all structural elements found earlier by Birker et al.