Počet záznamů: 1  

A Preview of a Construction of a Crystal Lattice Based on Intermolecular Interactions.

  1. 1.
    0512133 - ÚCHP 2020 RIV CH eng J - Článek v odborném periodiku
    Hejtmánek, Vladimír - Dračínský, Martin - Sýkora, Jan
    A Preview of a Construction of a Crystal Lattice Based on Intermolecular Interactions.
    Crystals. Roč. 9, č. 3 (2019), č. článku 159. ISSN 2073-4352
    Grant CEP: GA ČR GA15-12719S; GA ČR(CZ) GA18-11851S
    Institucionální podpora: RVO:67985858 ; RVO:61388963
    Klíčová slova: NMR crystallography * intermolecular interactions * geometry restraints
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie; CF - Fyzikální chemie a teoretická chemie (UOCHB-X)
    Obor OECD: Physical chemistry; Physical chemistry (UOCHB-X)
    Impakt faktor: 2.404, rok: 2019
    https://www.mdpi.com/2073-4352/9/3/159

    A general procedure of crystal packing reconstruction using a certain number of intermolecular interactions is introduced and demonstrated on the crystal structure of l-histidine center dot HCl center dot H2O. Geometric restrictions based on intermolecular interactions are used for formation of a molecular pair as a basic repetitive motif of the crystal packing. The geometric restrictions were applied gradually within a supervised procedure, narrowing the scope of possible arrangement of two adjacent molecules. Subsequently, a pair of histidine molecules was used for construction of a molecular chain. The chain formed contained translation information on histidine molecules in one dimension, which coincided with one of the cell parameters. Furthermore, the periodicity in the second and third dimensions can be accomplished by chain assembly into sheets (2D), and sheets can be arranged into the final 3D structure. For this purpose, the rest of the available intermolecular interactions could be used to control the mutual assembly of molecular chains and sheets. Complete molecular packing would enable derivation of standard crystallographic parameters that can be used for verification of the structural model obtained. However, the procedure described for construction of the whole 3D structure from molecular chains was not attempted, and is only briefly outlined here. The procedure described can be employed especially when standard crystallographic parameters are not available and traditional methods based on X-ray diffraction fail.
    Trvalý link: http://hdl.handle.net/11104/0302343
    Název souboruStaženoVelikostKomentářVerzePřístup
    crystals-09-00159.pdf75.8 MBVydavatelský postprintpovolen
     
Počet záznamů: 1