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

SYSNO ASEP	0512133
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	A Preview of a Construction of a Crystal Lattice Based on Intermolecular Interactions.
Author(s)	Hejtmánek, Vladimír (UCHP-M)_{RID, SAI} Dračínský, Martin (UOCHB-X)_{RID, ORCID} Sýkora, Jan (UCHP-M)_{RID, ORCID, SAI}
Article number	159
Source Title	Crystals. - : MDPI - ISSN 2073-4352 Roč. 9, č. 3 (2019)
Number of pages	11 s.
Language	eng - English
Country	CH - Switzerland
Keywords	NMR crystallography ; intermolecular interactions ; geometry restraints
Subject RIV	CF - Physical ; Theoretical Chemistry
OECD category	Physical chemistry
Subject RIV - cooperation	Institute of Organic Chemistry and Biochemistry - Physical ; Theoretical Chemistry
R&D Projects	GA15-12719S GA ČR - Czech Science Foundation (CSF)
	GA18-11851S GA ČR - Czech Science Foundation (CSF)
Method of publishing	Open access
Institutional support	UCHP-M - RVO:67985858 ; UOCHB-X - RVO:61388963
UT WOS	000464477300002
EID SCOPUS	85064712689
DOI	10.3390/cryst9030159
Annotation	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.
Workplace	Institute of Chemical Process Fundamentals
Contact	Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227
Year of Publishing	2020
Electronic address	https://www.mdpi.com/2073-4352/9/3/159

Number of the records: 1