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.

The role of weak interactions in the crystal packing of two novel 1D Hg(II) coordination polymers and investigation for preparation of their rod and spherical structures

2020 ◽  
Vol 501 ◽  
pp. 119243 ◽  
Author(s):  
Ghodrat Mahmoudi ◽  
Payam Hayati ◽  
Khosro Mohammadi ◽  
Ardavan Masoudiasl ◽  
Joel T. Mague ◽  
...  
Keyword(s):  
Coordination Polymers ◽  
Crystal Packing ◽  
Weak Interactions ◽  
Spherical Structures

scholarly journals A 1:1 energetic co-crystal formed between trinitrotoluene and 2,3-diaminotoluene

2018 ◽  
Vol 37 (1) ◽  
pp. 61 ◽  
Author(s):  
Nilgun Sen
Keyword(s):  
Single Crystal ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Main Mechanism ◽  
Oxygen Balance ◽  
X Ray Diffraction ◽  
X Ray ◽  
Fingerprint Plots ◽  
Hirshfeld Surfaces ◽  
Π Stacking

A 1:1 co-crystal of trinitrotoluene (TNT) and 2,3-diaminotoluene was prepared by solvent evapo- ration, and the structure of the co-crystal was determined by single-crystal and powder X-ray diffraction. The results indicate that the main mechanism of co-crystallization originates from the intermolecular hy- drogen bonding (amino-nitro) and π-π stacking. We also examined the Hirshfeld surfaces and associated fingerprint plots of the co-crystal and reveal that the structures are stabilized by H…H, O–H, O…O and C…C (π-π) intermolecular interactions. We analyzed the crystal packing and show its influence upon im- pact sensitivity. The results highlight that co-crystallization is an effective way to modify the sensitivity, oxygen balance and density of explosives. 

An Unusual Hydrogen-Bonded Network Associated with Metal-Organic Chains: Structure and Crystal Packing of the Coordination Polymer [Cd(terephthalate)(H2O)3].4H2O

1998 ◽  
Vol 54 (5) ◽  
pp. 657-662 ◽  
Author(s):  
O. A. Michaelides ◽  
D. Tsaousis ◽  
S. Skoulika ◽  
C. P. Raptopoulou ◽  
A. Terzis
Keyword(s):  
Crystal Structure ◽  
Coordination Polymer ◽  
Single Crystals ◽  
Structure Analysis ◽  
Crystal Packing ◽  
Crystal Structure Analysis ◽  
Water Molecules ◽  
Hexagonal Ice ◽  
Metal Organic ◽  
Hydrogen Bonded

Single crystals of [Cd(terephthalate)(H2O)3].4H2O (1), triaquo(1,4-benzenecarboxylato-κO)cadmium tetrahydrate, are grown in a silica gel column. Crystal structure analysis shows that (1) is a polymer with metal-organic chains stacked along the a axis forming layers parallel to the ab plane. These layers are linked by an unusual hydrogen-bonded network formed by the water molecules (both `free' and coordinated ones) and the carboxylate O atoms. This network comprises tridymite-like O8 cages which `propagate' in the direction of the a axis, mimicking the way they `propagate' along the c axis in hexagonal ice.

Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies

2020 ◽  
Vol 76 (4) ◽  
pp. 604-617
Author(s):  
Labhini Singla ◽  
Hare Ram Yadav ◽  
Angshuman Roy Choudhury
Keyword(s):  
Intermolecular Interactions ◽  
Organic Molecules ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Weak Interactions ◽  
Strong Hydrogen Bond ◽  
Supramolecular Synthons ◽  
Wide Range ◽  
Organic Fluorine ◽  
Insight Into

Intermolecular interactions involving the aromatic C—F group in the absence of other strong hydrogen bond acceptors is the theme of this article. Weak interactions involving fluorine are known to generate various supramolecular synthons, thereby altering the crystal structures of small organic molecules. It is demonstrated that the weak interactions involving organic fluorine play a major role in directing crystal packing of highly flexible organic molecules like diphenyl tetrahydroisoquinolines reported herein. The intramolecular C—H...F hydrogen bonds are found to be significant in controlling the molecular conformation in specific cases wheras the intermolecular interactions involving the C—F groups result in a wide range of supramolecular synthons involving C—H...F and C—F...F—C interactions. The interactions are studied computationally to provide insight into their energies and the topology of the interactions is studied using Atoms in Molecules. C—H...F—C interactions are found to be quite stabilizing in nature with the stabilization energy of −13.9 kcal mol−1.

Crystal structure, Hirshfeld surfaces, topology, energy frameworks and dielectric studies of 1-(2-chlorophenyl)- 3,3-bis(methylthio)prop-2-en-1-one

2020 ◽  
Vol 235 (3) ◽  
pp. 85-93 ◽  
Author(s):  
Shankar Madan Kumar ◽  
Byrapura Chandregowda Hemraju ◽  
Seegehalli Manjegowda Anil ◽  
Neralekere Kenchegowda Manjunatha ◽  
Menasagere Thammannagowda Swamy ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Diffraction Method ◽  
Computational Method ◽  
Enrichment Ratio ◽  
Dielectric Studies ◽  
Monoclinic Crystal ◽  
Cell Parameters ◽  
Hirshfeld Surfaces

AbstractThe title compound 1-(2-chlorophenyl)-3,3-bis(methylthio)prop-2-en-1-one (1) have been synthesized, crystallized and characterized using FT-IR, 1H NMR, 13C NMR, LCMS and confirmed by single crystal X-ray diffraction method. In addition, the intermolecular interactions in the crystal structure are analyzed using Hirshfeld surfaces computational method. The (1) crystallizes in a monoclinic crystal system (space group P 21/c) with cell parameters a = 17.0132(9) Å, b = 8.6521(4) Å, c = 8.2815(7) Å, β = 95.512(6) ° and Z = 4. Intermolecular hydrogen bonds/interactions of the type C · · · H · · · O, C–H · · · S, C–H · · · Cg and C–Cl · · · Cg stabilize the crystal structure. The intermolecular interactions responsible for crystal packing are analyzed using Hirshfeld surfaces computational method, 2D finger print plots, electrostatic potential surfaces, toplogy surfaces [curvedness (C) and shape index (S), enrichment ratio (E) and 3D energy frameworks]. In addition the dielectric studies were performed for the title molecule. The crystal structure database (CSD) analysis was carried out for structural conformation and crystal packing confirmation. Overall structural studies confirmed that the intermolecular interactions of the type S · · · S chalocogen bonds are involved in crystal packing in addition to the C11–H11 · · · O1, C10–H10B · · · O1, two C10–H10 · · · S1, C4–H11 · · · Cg1 and C1–Cl1 · · · Cg1 interactions.

Evidence for surface effects on the intermolecular interactions in Fe(ii) spin crossover coordination polymers

2022 ◽  
Author(s):  
Thilini K. Ekanayaka ◽  
Hannah Kurz ◽  
Kayleigh A. McElveen ◽  
Guanhua Hao ◽  
Esha Mishra ◽  
...  
Keyword(s):  
Coordination Polymer ◽  
Intermolecular Interactions ◽  
Spin State ◽  
Coordination Polymers ◽  
Spin Crossover ◽  
State Transition ◽  
Photoemission Spectroscopy ◽  
X Ray ◽  
Spin State Transition ◽  
X Ray Absorption

From X-ray absorption spectroscopy (XAS) and X-ray photoemission spectroscopy (XPS) it is evident that the spin state transition behavior of Fe(ii) spin crossover coordination polymer crystallites at the surface differs from the bulk.

scholarly journals Synthesis, Structural Characterization and Hirshfeld Surface Analysis of a 2D Coordination Polymer, [Co(4-dpds)(bdc)(H2O)2] 4-dpds

Crystals ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 419
Author(s):  
Chih-Chieh Wang ◽  
Zi-Ling Huang ◽  
Yueh-Yi Tseng ◽  
Gia-Bin Sheu ◽  
Shih-I Lu ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Coordination Polymer ◽  
Crystal Packing ◽  
Bridging Ligands ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Hirshfeld Surfaces ◽  
Benzenedicarboxylic Acid ◽  
Bonding Interaction ◽  
3D Architecture

A two-dimensional (2D) coordination polymer, [Co(4-dpds)(bdc)(H2O)2]·4-dpds (1) (4-dpds = 4,4′-dipyridyldusulfide and bdc2− = dianion of benzenedicarboxylic acid), has been synthesized and structurally determined by single-crystal X-ray diffractometer. In 1, the bdc2− and 4-dpds both act as bridging ligands connecting the Co(II) ions to form a 2D wrinkled-like layered coordination polymer. Two wrinkled-like layered coordination polymers are mutually penetrated to generate a doubly interpenetrated framework, and then extended to its 3D architecture via the supramolecular forces between doubly interpenetrated 2D frameworks and free 4-dpds ligands by intermolecular O–H⋅⋅⋅N hydrogen bonding interaction. Crystal packing arrangements were characterized by fingerprint plots, which were derived from the Hirshfeld Surfaces analysis, and showed that intermolecular hydrogen bonding interactions are the most important interactions on the construction of the crystal 1.

scholarly journals Neutral and Cationic Chelidonate Coordination Polymers with N,N’-Bridging Ligands

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 256-268
Author(s):  
Rosa Carballo ◽  
Ana Belén Lago ◽  
Arantxa Pino-Cuevas ◽  
Olaya Gómez-Paz ◽  
Nuria Fernández-Hermida ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Dicarboxylic Acid ◽  
Single Crystals ◽  
Coordination Sphere ◽  
Coordination Polymers ◽  
Crystal Packing ◽  
Water Molecules ◽  
Bridging Ligands ◽  
Bridging Ligand

The biomolecule chelidonic acid (H2chel, 4-oxo-4H-pyran-2,6-dicarboxylic acid) has been used to build new coordination polymers with the bridging N,N’-ligands 4,4′-bipyridine (4,4-bipy) and 1,2-bis(4-pyridyl)ethane (bpe). Four compounds have been obtained as single crystals: 1D cationic coordination polymers [M(4,4-bipy)(OH2)4]2+ with chelidonate anions and water molecules in the second coordination sphere in 1∞[Zn(4,4-bipy)(H2O)4]chel·3H2O (2) and in the two pseudopolymorphic 1∞[Cu(4,4-bipy)(H2O)4]chel·nH2O (n = 3, 4a; n = 6, 4b), and the 2D neutral coordination polymers 2∞[Zn(chel)(4,4-bipy)(H2O)]·2H2O (1) and 2∞[Zn(chel)(bpe)(H2O)]·H2O (3) where the chelidonate anion acts as a bridging ligand. The effects of the hydrogen bonds on the crystal packing were analyzed. The role of the water molecules hosted within the crystals lattices was also studied.

scholarly journals Quantifying intermolecular interactions for isoindole derivatives: substituent effect vs. crystal packing

2018 ◽  
Vol 233 (9-10) ◽  
pp. 675-687 ◽  
Author(s):  
Lilianna Chęcińska ◽  
Andrzej Jóźwiak ◽  
Magdalena Ciechańska ◽  
Carsten Paulmann ◽  
Julian J. Holstein ◽  
...  
Keyword(s):  
Intermolecular Interactions ◽  
Substituent Effect ◽  
Crystal Packing ◽  
Weak Interactions ◽  
Noncovalent Interactions ◽  
Pairwise Interaction ◽  
Interaction Energies ◽  
Framework Analysis ◽  
Quantitative Manner ◽  
Crystal Packings

Abstract The aim of the study was to examine noncovalent interactions in considerably different crystal packings of three isoindole compounds. Their structures were compared to three other closely-related derivatives described earlier in the literature. Here we discuss the crystal structures in the context of the hydrogen-bonded motifs and other weak interactions. The hierarchy of investigated intermolecular interactions was examined in a quantitative manner through pairwise interaction energies and energy framework analysis.

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