Počet záznamů: 1
A Preview of a Construction of a Crystal Lattice Based on Intermolecular Interactions.
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SYSNO ASEP 0512133 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název A Preview of a Construction of a Crystal Lattice Based on Intermolecular Interactions. Tvůrce(i) Hejtmánek, Vladimír (UCHP-M) RID, SAI
Dračínský, Martin (UOCHB-X) RID, ORCID
Sýkora, Jan (UCHP-M) RID, ORCID, SAIČíslo článku 159 Zdroj.dok. Crystals. - : MDPI - ISSN 2073-4352
Roč. 9, č. 3 (2019)Poč.str. 11 s. Jazyk dok. eng - angličtina Země vyd. CH - Švýcarsko Klíč. slova NMR crystallography ; intermolecular interactions ; geometry restraints Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry Vědní obor RIV – spolupráce Ústav organické chemie a biochemie - Fyzikální chemie a teoretická chemie CEP GA15-12719S GA ČR - Grantová agentura ČR GA18-11851S GA ČR - Grantová agentura ČR Způsob publikování Open access Institucionální podpora UCHP-M - RVO:67985858 ; UOCHB-X - RVO:61388963 UT WOS 000464477300002 EID SCOPUS 85064712689 DOI 10.3390/cryst9030159 Anotace 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. Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2020 Elektronická adresa https://www.mdpi.com/2073-4352/9/3/159
Počet záznamů: 1