TY - JOUR

T1 - Structure-forming units of amino acid maleates. Case study of l-valinium hydrogen maleate

AU - Rychkov, Denis

AU - Arkhipov, Sergey

AU - Boldyreva, Elena

PY - 2016/2/1

Y1 - 2016/2/1

N2 - A new salt of l-valinium hydrogen maleate was used as an example to study structure-forming units in amino acid maleates. This compound was crystallized, its structure solved from single-crystal X-ray diffraction data, and the phase purity of the bulk powder sample confirmed by X-ray powder diffraction and FT-IR spectra. The stability of the new salt was analyzed using density functional theory and PIXEL calculations with focus on the C22(12) structure-forming crystallographic motif. This motif was of particular interest as it is common for almost all maleates. The exceptionally high ability of maleic acid to form salts with various amino acids was rationalized.A new salt of l-valinium hydrogen maleate was used as an example to study structure-forming units in amino acid maleates. Model calculations have shown the C22(12) motif (common for most maleates) to be crucial for the thermodynamic stability of the structure.

AB - A new salt of l-valinium hydrogen maleate was used as an example to study structure-forming units in amino acid maleates. This compound was crystallized, its structure solved from single-crystal X-ray diffraction data, and the phase purity of the bulk powder sample confirmed by X-ray powder diffraction and FT-IR spectra. The stability of the new salt was analyzed using density functional theory and PIXEL calculations with focus on the C22(12) structure-forming crystallographic motif. This motif was of particular interest as it is common for almost all maleates. The exceptionally high ability of maleic acid to form salts with various amino acids was rationalized.A new salt of l-valinium hydrogen maleate was used as an example to study structure-forming units in amino acid maleates. Model calculations have shown the C22(12) motif (common for most maleates) to be crucial for the thermodynamic stability of the structure.

KW - amino acid maleates

KW - DFT

KW - l-valinium hydrogen maleate

KW - PIXEL calculations

KW - structure-forming unit

UR - http://www.scopus.com/inward/record.url?scp=84957619615&partnerID=8YFLogxK

U2 - 10.1107/S2052520615021022

DO - 10.1107/S2052520615021022

M3 - Article

C2 - 26830808

AN - SCOPUS:84957619615

VL - 72

SP - 160

EP - 163

JO - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

JF - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

SN - 2052-5192

IS - 1

ER -