scholarly journals Structure of a Fe4O6-Heteraadamantane-Type Hexacation Stabilized by Chelating Organophosphine Oxide Ligands

Materials ◽  
2021 ◽  
Vol 14 (22) ◽  
pp. 6840
Author(s):  
Anna Pietrzak ◽  
Jannick Guschlbauer ◽  
Piotr Kaszyński
Keyword(s):  
Surface Analysis ◽  
Xrd Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Enrichment Ratio ◽  
Linear Optics ◽  
Oh Groups ◽  
Non Linear Optics ◽  
Group I ◽  
Oxygen Atoms

Heteraadamantanes are compounds of interest due to their spectroscopic and magnetic properties, which make them promising materials for non-linear optics and semiconductors. Herein we report the comprehensive structural characterization of a new coordination compound of the formula [(µ-OH′)2(µ-OH″)4(O = P(Ph2)CH2CH2(Ph2)P = O)4{Fe(MeOH)}4](PF6)4(Cl)2 with the chelating ligand Ph2P(O)-CH2CH2-P(O)Ph2. The compound crystallizes as a polynuclear metal complex with the adamantane-like core [Fe4O6] in the space group I-43d of a cubic system. The single-crystal XRD analysis showed that the crystal contains one symmetrically independent octahedrally coordinated Fe atom in the oxidation state +3. The adamantine-like scaffold of the Fe complex is formed by hydroxy bridging oxygen atoms only. Hirshfeld surface analysis of the bridging oxygen atoms revealed two types of µ-OH groups, which differ in the degree of exposure and participation in long-range interactions. Additionally, the Hirshfeld surface analysis supported by the enrichment ratio calculations exhibited the high propensity of the title complex to form C-H…Cl, C-H…F and C-H…O interactions.

scholarly journals Crystal structure, Hirshfeld surface analysis and contact enrichment ratios of 1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-2-(1,3-dithiolan-2-ylidene)ethanone monohydrate

2019 ◽  
Vol 75 (12) ◽  
pp. 1934-1939 ◽  
Author(s):  
Yvon Bibila Mayaya Bisseyou ◽  
Mahama Ouattara ◽  
Pénétjiligué Adama Soro ◽  
R. C. A. Yao-Kakou ◽  
Abodou Jules Tenon
Keyword(s):  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Enrichment Ratio ◽  
Water Molecules ◽  
Hybrid Compound ◽  
Compound C ◽  
Hybrid Molecules

In the title hydrated hybrid compound C14H14N2OS2·H2O, the planar imidazo[1,2-a]pyridine ring system is linked to the 1,3-dithiolane moiety by an enone bridge. The atoms of the C—C bond in the 1,3-dithiolane ring are disordered over two positions with occupancies of 0.579 (14) and 0.421 (14) and both disordered rings adopt a half-chair conformation. The oxygen atom of the enone bridge is involved in a weak intramolecular C—H...O hydrogen bond, which generates an S(6) graph-set motif. In the crystal, the hybrid molecules are associated in R 2 2(14) dimeric units by weak C—H...O interactions. O—H...O hydrogen bonds link the water molecules, forming infinite self-assembled chains along the b-axis direction to which the dimers are connected via O—H...N hydrogen bonding. Analysis of intermolecular contacts using Hirshfeld surface analysis and contact enrichment ratio descriptors indicate that hydrogen bonds induced by water molecules are the main driving force in the crystal packing formation.

scholarly journals Crystal structure and Hirshfeld surface analysis of the product of the ring-opening reaction of a dihydrobenzoxazine: 6,6′-[(cyclohexylazanediyl)bis(methylene)]bis(2,4-dimethylphenol)

2020 ◽  
Vol 76 (8) ◽  
pp. 1239-1244
Author(s):  
Suttipong Wannapaiboon ◽  
Yuranan Hanlumyuang ◽  
Kantapat Chansaenpak ◽  
Piyanut Pinyou ◽  
Chatchai Veranitisagul ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Ring Opening ◽  
Crystal Packing ◽  
Chair Conformation ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Equatorial Orientation ◽  
Methylene Bridge ◽  
Oh Groups ◽  
Ring Opening Reaction

In the title unsymmetrical tertiary amine, C24H33NO2, which arose from the ring-opening reaction of a dihydrobenzoxazine, two 2,4-dimethylphenol moieties are linked by a 6,6′-(cyclohexylazanediyl)-bis(methylene) bridge: the dihedral angle between the dimethylphenol rings is 72.45 (7)°. The cyclohexyl ring adopts a chair conformation with the exocyclic C—N bond in an equatorial orientation. One of the phenol OH groups forms an intramolecular O—H...N hydrogen bond, generating an S(6) ring, and a short intramolecular C—H...O contact is also present. In the crystal, O—H...O hydrogen bonds link the molecules into C(10) chains propagating along the [100] direction. The Hirshfeld surface analysis of the title compound confirms the presence of these intra- and intermolecular interactions. The corresponding fingerprint plots indicate that the most significant contacts in the crystal packing are H...H (76.4%), H...C/C...H (16.3%), and H...O/O...H (7.2%).

scholarly journals Intramolecular sp2-sp3 Disequalization of Chemically Identical Sulfonamide Nitrogen Atoms: Single Crystal X-Ray Diffraction Characterization, Hirshfeld Surface Analysis and DFT Calculations of N-Substituted Hexahydro-1,3,5-Triazines

Crystals ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 369 ◽  
Author(s):  
Alexey V. Kletskov ◽  
Diego M. Gil ◽  
Antonio Frontera ◽  
Vladimir P. Zaytsev ◽  
Natalia L. Merkulova ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
Surface Analysis ◽  
Noncovalent Interactions ◽  
Xrd Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray Diffraction ◽  
X Ray

In this manuscript, the synthesis and single crystal X-ray diffraction characterization of four N-substituted 1,3,5-triazinanes are reported along with a detailed analysis of the noncovalent interactions observed in the solid state architecture to these compounds, focusing on C–H···π and C–H···O H-bonding interactions. These noncovalent contacts have been characterized energetically by using DFT calculations and also by Hirshfeld surface analysis. In addition, the supramolecular assemblies have been characterized using the quantum theory of “atoms-in-molecules” (QTAIM) and molecular electrostatic potential (MEP) calculations. The XRD analysis revealed a never before observed feature of the crystalline structure of some molecules: symmetrically substituted 1,3,5-triazacyclohexanes possess two chemically identical sulfonamide nitrogen atoms in different sp2 and sp3-hybridizations.

scholarly journals Crystal Structure and Hirshfeld Surface Analysis of Bis(Triethanolamine)Nickel(II) Dinitrate Complex and a Revelation of Its Characteristics via Spectroscopic, Electrochemical and DFT Studies Towards a Promising Precursor for Metal Oxides Synthesis

Crystals ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 474 ◽  
Author(s):  
Wanchai Deeloed ◽  
Suttipong Wannapaiboon ◽  
Pimporn Pansiri ◽  
Pornsawan Kumpeerakij ◽  
Khamphee Phomphrai ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Thermal Decomposition ◽  
Hydrogen Bonding ◽  
Metal Oxides ◽  
Surface Analysis ◽  
Rational Design ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Oh Groups

Metal complexes with chelating ligands are known as promising precursors for the synthesis of targeted metal oxides via thermal decomposition pathways. Triethanolamine (TEA) is a versatile ligand possessing a variety of coordination modes to metal ions. Understanding the crystal structure is beneficial for the rational design of the metal complex precursors. Herein, a bis(triethanolamine)nickel (II) dinitrate (named as Ni-TEA) crystal was synthesized and thoroughly investigated. X-ray crystallography revealed that Ni(II) ions adopt a distorted octahedral geometry surrounded by two neutral TEA ligands via two N and four O coordinates. Hirshfeld surface analysis indicated the major contribution of the intermolecular hydrogen-bonding between —OH groups of TEA in the crystal packing. Moreover, several O–H stretching peaks in Fourier transformed infrared spectroscopy (FTIR) spectra emphasizes the various chemical environments of —OH groups due to the formation of the hydrogen-bonding framework. The Density-functional theory (DFT) calculation revealed the electronic properties of the crystal. Furthermore, the Ni-TEA complex is presumably useful for metal oxide synthesis via thermal decomposition at a moderate temperature (380 °C). Cyclic voltammetry indicated the possible oxidative reaction of the Ni-TEA complex at a lower potential than nickel(II) nitrate and TEA ligand, highlighting its promising utility for the synthesis of mixed valence oxides such as spinel structures.

scholarly journals New Copper (II) Isomer Based on 8-aminoquinoline Ligand: Synthesis, Molecular Structure, Hirshfeld Surface Analysis and Computational Study.

2021 ◽  
Author(s):  
Zouaoui Setifi ◽  
Hela Ferjani ◽  
Youssef Ben Smida ◽  
Christian Jelsch ◽  
Fatima Setifi ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Computational Study ◽  
Hirshfeld Surface ◽  
Basis Set ◽  
Hirshfeld Surface Analysis ◽  
Enrichment Ratio ◽  
Stacking Interactions ◽  
3D Network

Abstract Toward the treating of a multifunctional material, new [Cu(H2O)2(C9H8N2)2]Cl2 isomer 1 has been synthesized by solvothermal method. The single-crystal X-ray study, Hirshfeld surface analysis and computational calculation were discussed. Hydrogen bonding network within the complex enable the formation of 3D network supported by aromatic stacking interactions of quinoline rings in face-to-face and edge-to face fashions. The analysis of Hirshfeld surfaces, facilitate a comprehension of intermolecular interactions in the structure. The enrichment ratio (E) was calculated to examine the propensity of intermolecular interactions to form contacts in crystals. It shows that the favorable contacts responsible for the crystal packing are strong hydrogen bonds and stacking interactions. The reactivity descriptors for 1 such as EHOMO and ELUMO energies, ionization potential (IP), Electron affinity (EA), Mulliken electronegativity (χ) and the Absolute hardness (η) was calculated by PBE functional method with DNP basis set. The possible sites for nucleophilic and electrophilic attacks on 1 were analyzed through Fukui functions.

Synthesis, Structural, Molecular Docking and Hirshfeld Surface Analysis of (2-((6-chloropyridin-3-yl)methoxy)-5 bromophenyl) (4-chlorophenyl) methanone

2018 ◽  
Vol 8 (2) ◽  
pp. 250-258
Author(s):  
B. N. Lakshminarayana ◽  
T. N. Mahadeva Prasad ◽  
N. R. Sreenatha ◽  
D. P. Ganesha ◽  
B. K. Manuprasad ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis
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