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Effects of chain length, conformation and α‐form packing arrangement on theoretical monoacid triglyceride β′‐forms
Author(s) -
Hagemann J. W.,
Rothfus J. A.
Publication year - 1988
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/bf02540694
Subject(s) - orthorhombic crystal system , crystallography , intermolecular force , conformational isomerism , lattice energy , chemistry , lattice (music) , triglyceride , rotation (mathematics) , chain (unit) , molecule , bond length , stereochemistry , crystal structure , geometry , mathematics , physics , organic chemistry , biochemistry , astronomy , cholesterol , acoustics
Abstract Theoretical β′‐form monoacid triglycerides of odd and even chain length having a bend in the glycerol region were prepared by bond rotations from selected α‐form conformers. The shapes of such β′‐forms depend on the bonds rotated and the direction of rotation. Intermolecular minimization procedures determined best‐fit positions around a centralized molecule, which revealed unsymmetrical packing among five of nine different energetically‐favored orthorhombic subcell arrangements. Methyl gap energy is influenced more by overall triglyceride conformation than by whether the fatty acid chains have an odd or even number of carbon atoms. Total lattice‐packing energies varied little between odd and even chain lengths; thus, many combinations of conformation and subcell arrangement are consistent with known X‐ray long spacings and polymorphic behavior of β′‐forms.