How the H-Bond Layout Determines Mechanical Properties of Crystalline Amino Acid Hydrogen Maleates

• DOI: 10.1021/acs.cgd.8b00067
• Publication Date: 2018-04-18T21:17:56Z
• Authors: Yury V. Matveychuk; Ekaterina V. Bart...; Vladimir G. Tsire...
• Keywords: Shear modulus

The stiffness tensor and elastic anisotropy characteristics for the crystalline hydrogen maleates of l-isoleucinium, l-leucinium, l-norvalinium with l-norvaline have been calculated using periodic DFT calculations atom-centered basis sets. H-bond orientations compared spatial directions minimum maximum values Young's modulus, shear linear compressibility. In spite similar layered structures, l-isoleucinium l-leucinium show significant difference in moduli anisotropy. flexibility maleate is explained by relatively high universal index large ratios moduli. its turn, this determined almost coincidental modulus direction orientation strongest H-bonds.