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

被引：5
|
作者：
Rejnhardt, Piotr [1 ]
Daszkiewicz, Marek [1 ]
机构：
[1] Polish Acad Sci, Inst Low Temp & Struct Res, Okolna Str 2,POB 1410, PL-50950 Wroclaw, Poland
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2021年 / 1229卷
关键词：
Amino acid; L-arginine homologue; Crystal structure; Dft; Vibrational spectroscopy; PED analysis; SUBSTITUTION; SPECTRA; PEPTIDE;
D O I：
10.1016/j.molstruc.2020.129620
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
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.
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页数：9
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