Crystal structure, theoretical and vibrational analysis of isostructural salts of L-arginine analogue, (S)-2-amino-3-guanidinopropanoic acid

摘要

The (S)-2-amino-3-guanidinopropanoic acid (HAGP) is unnatural homologue of L-arginine. Three new isostructural salts were synthesized (H(3)AGP)Cl-2, (H(3)AGP)Br-2 and (H(3)AGP)I-2. They crystallize in orthorhombic symmetry, space group P2(1)2(1)2(1) with Z = 4. Analysis of molecular and crystal structures reveals complexity of hydrogen bonding network. Graph-set approach was used to describe hydrogen bonding patterns. Algebraic juxtaposition of the elementary graph-set descriptors gave all the patterns found in the crystal structures. Infra-red and Raman spectra were interpreted based on theoretical calculations for the [(H(3)AGP)Cl-6](4- )cation and further potential energy distribution analysis. (C) 2020 Elsevier B.V. All rights reserved.