MM3(96) CONFORMATIONAL ANALYSIS OF d-GLUCARAMIDE AND X-RAY CRYSTAL STRUCTURES OF THREE d-GLUCARIC ACID DERIVATIVES—MODELS FOR SYNTHETIC POLY(ALKYLENE d-GLUCARAMIDES)

Two Cu21 Clusters with Pseudo‐D3 Symmetry Derived from the D‐Saccharate Pentaanion, C6H5O85−

“…The solution after cooling to room temperature and standing, deposits two different sorts of large blue crystals, that is, cubic crystals (a = 73.6468 (5) ) that are formed relatively quickly, and visibly different rectangular bipyramidal crystals, which separate more slowly (orthorhombic: a = 21.0490(7); b = 36.2854(4); c = 36.3406 (5) ). Both contain clusters of composition [Cu 21 A C H T U N G T R E N N U N G (C 6 H 5 O 8 ) 6 A C H T U N G T R E N N U N G (phen) 12 ] 12 + and whilst the two types of cluster (referred to below for convenience as the "orthorhombic cluster" and the "cubic cluster") show structural similarities there are also surprising differences.…”

“…[1] With possibilities such as these in mind, we have undertaken an investigation of the metal derivatives of saccharic acid and have previously reported the synthesis, structure and sorption properties of a microporous zinc derivative. [2] d-Saccharate derivatives of Zn, [2] Co, [2] Mn, [3] Cu, [4] K 2 , [5] K/Na, [6] KH, [6] K/Al [7] and Ca [8] have been structurally characterised by X-ray crystallography, and the ligand has been shown to bind from two to six metal centres. Very recently a series of linear coordination polymers of the saccharate ion with the co-ligands 2,2'-bipyridine and 1,10-phenanthroline (hereafter phen) was described.…”

Synthesis of Crystalline and Amphiphilic Polymers from d-Glucaric Acid

“…Styron et al examined the conformation of GA using computer modeling and also suggested that the asymmetric structure of GA would affect the structures and properties of GA-based polymers. 29 In the present study, the direction of the GAA monomer could not be determined using NMR spectroscopy. However, control of the tacticity of GAA-based polymers will be important for strict control of their properties, e.g., thermal and mechanical properties and crystallinity.…”

MM3 Conformational Analysis and X‐ray Crystal Structure of 2,3,4,5‐Tetra‐O‐Acetyl‐N,N′‐Dimethyl‐D‐Glucaramide as a Conformational Model for the d‐Glucaryl Unit of Poly(Alkylene 2,3,4,5‐Tetra‐O‐Acetyl‐d‐Glucaramides)

“…In a recent report describing results from an MM3(96) study of D-glucaramide (1, Fig. 1) as a model for the repeating D-glucaryl unit in poly(alkylene D-glucaramides), [2] it was found that out of 19,683 starting conformations only 10 were within a minimum energy range of þ1 kcal/mol. Two of the ten conformations, the global minimum and the third lowest energy conformation, are almost identical sickle conformations and constitute about 40% of the calculated low-energy conformational population.…”

“…To that end N,N 0 -dimethyl (2) and dihexyl-D-glucaramide (3) were MM3 Conformational Analysis and X-ray Crystal Structure 635 acylated to give the corresponding tetra-O-acetyl, propanoyl, 2-methylpropanoyl, and 2,2-dimethylpropanoyl-D-glucaramides (4-7 and 8-11, respectively).…”