Influence of noncovalent intermolecular interactions on crystal packing: syntheses and crystal structures of three layered Zn(ii)/1,2,4-triazole/carboxylate coordination polymers

CrystEngComm ◽  
2009 ◽  
Vol 11 (8) ◽  
pp. 1579 ◽  
Author(s):  
Zhe Song ◽  
Hongze Gao ◽  
Guanghua Li ◽  
Yang Yu ◽  
Zhan Shi ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Coordination Polymers ◽  
Crystal Packing

Which intermolecular interactions have a significant influence on crystal packing?

CrystEngComm ◽  
2014 ◽  
Vol 16 (30) ◽  
pp. 6852-6865 ◽  
Author(s):  
Robin Taylor
Keyword(s):  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Significant Influence ◽  
Crystal Packing ◽  
Simple Function ◽  
Calculated Energy

The tendency for an interaction to occur in crystal structures is not a simple function of its calculated energyin vacuo.

scholarly journals Metallosupramolecular Compounds Based on Copper(II/I) Chloride and Two Bis-Tetrazole Organosulfur Ligands

Chemistry ◽  
2020 ◽  
Vol 2 (1) ◽  
pp. 33-49 ◽  
Author(s):  
Olaya Gómez-Paz ◽  
Rosa Carballo ◽  
Ana Belén Lago ◽  
Ezequiel M. Vázquez-López
Keyword(s):  
Coordination Polymer ◽  
Single Crystals ◽  
Intermolecular Interactions ◽  
Coordination Polymers ◽  
Crystal Packing ◽  
Weak Interactions ◽  
Synthetic Methods ◽  
Supramolecular Interactions ◽  
Chloride Dihydrate ◽  
Hirshfeld Surfaces

The present work assesses the ability of two flexible bis-tetrazole organosulfur ligands to build up different metallosupramolecular compounds based on the analysis of the different supramolecular interactions. The reaction of copper(II) chloride dihydrate with the N,N’-donor dithioether ligands bis(1-methyl-1H-tetrazole-5-ylthio)methane (BMTTM) and 1,2-bis(1-methyl-1H-tetrazole-5-ylthio)ethane (BMTTE) was investigated using different synthetic methods. Four compounds have been obtained as single crystals: two pseudopolymorphic 1D Cu(II) coordination polymers with the ligand BMTTM, a 2D Cu(II) coordination polymer and a discrete Cu(I) tetramer with the BMTTE ligand. The effects of the weak interactions on the crystal packing and the Hirshfeld surfaces of the structures were analyzed to clarify the nature of the intermolecular interactions.

scholarly journals Structural Elucidation of Enantiopure and Racemic 2-Bromo-3-Methylbutyric Acid

Chemistry ◽  
2020 ◽  
Vol 2 (3) ◽  
pp. 691-699
Author(s):  
Rüdiger W. Seidel ◽  
Nils Nöthling ◽  
Richard Goddard ◽  
Christian W. Lehmann
Keyword(s):  
Solid State ◽  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Structural Elucidation ◽  
Monocarboxylic Acids ◽  
Triclinic Crystal System ◽  
X Ray Crystallography ◽  
Methylbutyric Acid ◽  
Solid State Structures

Halogenated carboxylic acids have been important compounds in chemical synthesis and indispensable research tools in biochemical studies for decades. Nevertheless, the number of structurally characterized simple α-brominated monocarboxylic acids is still limited. We herein report the crystallization and structural elucidation of (R)- and rac-2-bromo-3-methylbutyric acid (2-bromo-3-methylbutanoic acid, 1) to shed light on intermolecular interactions, in particular hydrogen bonding motifs, packing modes and preferred conformations in the solid-state. The crystal structures of (R)- and rac-1 are revealed by X-ray crystallography. Both compounds crystallize in the triclinic crystal system with Z = 2; (R)-1 exhibits two crystallographically distinct molecules. In the crystal, (R)-1 forms homochiral O–H···O hydrogen-bonded carboxylic acid dimers with approximate non-crystallographic C2 symmetry. In contrast, rac-1 features centrosymmetric heterochiral dimers with the same carboxy syn···syn homosynthon. The crystal packing of centrosymmetric rac-1 is denser than that of its enantiopure counterpart (R)-1. The molecules in both crystal structures adopt a virtually identical staggered conformation, despite different crystal environments, which indicates a preferred molecular structure of 1. Intermolecular interactions apart from classical O–H···O hydrogen bonds do not appear to have a crucial bearing on the solid-state structures of (R)- and rac-1.

scholarly journals Quantitative Lattice Energy Analysis of Intermolecular Interactions in Crystal Structures of Some Benzimidazole Derivatives

2020 ◽  
Vol 5 (1-2) ◽  
pp. 53-62
Author(s):  
Gopal Sharma ◽  
Rajni Kant
Keyword(s):  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Energy Analysis ◽  
Crystal Packing ◽  
Lattice Energy ◽  
Molecular Packing ◽  
Benzimidazole Derivatives ◽  
Intermolecular Hydrogen Bonds ◽  
Centrosymmetric Dimers

The benzimidazole moiety found in a large number of biologically important drugs has not been completely realized as yet in respect of its strength and directionality of its molecular interactions. To understand the role played by the intermolecular interactions in the benzimidazole derivatives, lattice energy of a series of five important molecules has been computed and results accrued thereof have been discussed. Analysis of molecular packing based on the intermolecular interaction energies suggests existence of different molecular pairs that play an important role in the stabilization of the crystal structures. Interaction energy analysis of such motifs reveals that intermolecular interactions of the type N-H…N and C-H…N happen to be the major contributors to the stabilization of molecular packing in the unit cell. N-H…π and C-H…π type edge-to-face stacking interactions also contribute significantly to the stabilization of crystal packing. The pairs of N-H…N intermolecular hydrogen bonds link the molecules into centrosymmetric dimers making a contribution of -14 to -18.52 kcal/mol towards stabilization, whereas C-H…N bonds link the molecules into dimers in the energy range of -2 to -5 kcal/mol. Additionally, the role of π…π interactions has also been investigated in molecular stabilization.

The role of non-covalent intermolecular interactions on the diversity of crystal packing in supramolecular dihalopyridine–silver(i) nitrate complexes

CrystEngComm ◽  
2020 ◽  
Vol 22 (45) ◽  
pp. 7962-7974
Author(s):  
Sunčica Roca ◽  
Lucija Hok ◽  
Robert Vianello ◽  
Mladen Borovina ◽  
Marijana Đaković ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Nitrate Complexes

The crystal structures of six novel Ag+ complexes with NO3− and dihalopyridines revealed intriguing differences that were interpreted by DFT calculations.

scholarly journals Convenient Access to Functionalized Non-Symmetrical Atropisomeric 4,4′-Bipyridines

Compounds ◽  
2021 ◽  
Vol 1 (2) ◽  
pp. 58-74
Author(s):  
Emmanuel Aubert ◽  
Emmanuel Wenger ◽  
Paola Peluso ◽  
Victor Mamane
Keyword(s):  
Solid State ◽  
Intermolecular Interactions ◽  
Medicinal Chemistry ◽  
Crystal Packing ◽  
Cross Coupling ◽  
Coupling Reactions ◽  
Halogen Bonds ◽  
Cross Coupling Reactions ◽  
Cyano Groups ◽  
Post Functionalization

Non-symmetrical chiral 4,4′-bipyridines have recently found interest in organocatalysis and medicinal chemistry. In this regard, the development of efficient methods for their synthesis is highly desirable. Herein, a series of non-symmetrical atropisomeric polyhalogenated 4,4′-bipyridines were prepared and further functionalized by using cross-coupling reactions. The desymmetrization step is based on the N-oxidation of one of the two pyridine rings of the 4,4′-bipyridine skeleton. The main advantage of this methodology is the possible post-functionalization of the pyridine N-oxide, allowing selective introduction of chlorine, bromine or cyano groups in 2- and 2′-postions of the chiral atropisomeric 4,4′-bipyridines. The crystal packing in the solid state of some newly prepared derivatives was analyzed and revealed the importance of halogen bonds in intermolecular interactions.

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