Synergistic effect of various intermolecular interactions on self-assembly and optoelectronic behaviour in co-crystals/salts of tetrabromoterephthalic acid: a report on their structure, theoretical study and Hirshfeld surface analysis

CrystEngComm ◽  
2020 ◽  
Vol 22 (47) ◽  
pp. 8197-8207
Author(s):  
Soumen Singha ◽  
Somen Goswami ◽  
Sanjay Kumar Dey ◽  
Rajkumar Jana ◽  
Parthapratim Ray ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Electrical Properties ◽  
Synergistic Effect ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Self Assembly ◽  
Charge Separation ◽  
Theoretical Study ◽  
Hirshfeld Surface ◽  
Π Interactions

Significance of Br···O and Br···π interactions in self-assembly in presence of hydrogen bonding and π···π interactions and the importance of charge separation, Br···π and π···π interactions on opto-electrical properties have been established.

scholarly journals Crystal Structure and Supramolecular Architecture of Antiallergic Diphenylene Diethyl Dioxalamates

Crystals ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1048
Author(s):  
Juan Saulo González-González ◽  
Nancy Evelyn Magaña-Vergara ◽  
Efrén Venancio García-Báez ◽  
Itzia Irene Padilla-Martínez ◽  
Juan Pablo Mojica-Sánchez ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Self Assembly ◽  
Hirshfeld Surface ◽  
Theoretical Studies ◽  
Supramolecular Architecture ◽  
Antiallergic Activity ◽  
Supramolecular Architectures

The crystal structure and the supramolecular architectures of the antiallergic compounds N,N′-(4,4′-methanediyl-di-phenyl)-bis-diethyl dioxalamate (1); N′,N′-(4,4′-oxydi-p-phenylene)-bis-diethyl dioxalamate (2); N,N′-(4,4′-biphenylene)-bis- diethyl dioxalamate (3) are reported. The supramolecular self-assembly in 1-3 is driven by N-H···O=C hydrogen bonds and reinforced by C-H···O=C, C-H···π and C=O···C=O interactions. The three compounds preferred to form cross-linked supramolecular architectures. Intermolecular interactions also were studied by the Hirshfeld surface analysis, revealing that the H···H, O···H, and C···H are the more dominant contacts in the three compounds. The knowledge of crystal structure will allow us to perform theoretical studies to evaluate the antiallergic activity of compounds 1-3.

scholarly journals Crystal structure and Hirshfeld surface analysis of (Z)-4-(4-hydroxybenzylidene)-3-methylisoxazol-5(4H)-one

2018 ◽  
Vol 74 (7) ◽  
pp. 926-930
Author(s):  
Wissem Zemamouche ◽  
Rima Laroun ◽  
Noudjoud Hamdouni ◽  
Ouarda Brihi ◽  
Ali Boudjada ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Π Interactions ◽  
Compound C ◽  
Hirshfeld Surfaces

The title compound, C11H9NO3, contains an isoxazole and a hydroxybenzylidene ring, which are inclined to each another by 3.18 (8)°. There is an intramolecular C—H...O contact forming an S(7) ring. In the crystal, molecules stack head-to-tail in columns along the b-axis direction, linked by offset π–π interactions [intercentroid distances of 3.676 (1) and 3.723 (1) Å]. The columns are linked by O—H...O and O—H...N hydrogen bonds, forming layers parallel to the ab plane. The layers are linked by C—H...O hydrogen bonds, forming a supramolecular three-dimensional framework. An analysis of the Hirshfeld surfaces points to the importance of the O—H...O and O—H...N hydrogen bonding in the packing mechanism of the crystal structure.

scholarly journals Crystal structure and Hirshfeld surface analysis of diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]malonate

2018 ◽  
Vol 74 (10) ◽  
pp. 1388-1391
Author(s):  
Sandeep Chandrashekharappa ◽  
Keshab M. Bairagi ◽  
Mahendra K. Mohan ◽  
Katharigatta N. Venugopala ◽  
Susanta K. Nayak
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Diethyl Malonate ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Π Interactions ◽  
Compound C ◽  
Graph Set

The title compound, C18H23FO5, was synthesized by reacting diethyl malonate with 1-(4-fluorophenyl)-3-methylbut-2-en-1-one. The molecule adopts a loose conformation stabilized by weak C—H...O and C—H...π interactions. In the crystal, the molecules are joined by C—H...O contacts into infinite chains along the b-axis direction with a C(6) graph-set motif. Hirshfeld surface analysis and fingerprint plots demonstrate the predominance of H...H, O...H and F...H intermolecular interactions in the crystal structure.

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

scholarly journals Crystal structure from X-ray powder diffraction data, DFT-D calculation, Hirshfeld surface analysis, and energy frameworks of (RS)-trichlormethiazide

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
Robert A. Toro ◽  
Analio Dugarte-Dugarte ◽  
Jacco van de Streek ◽  
José Antonio Henao ◽  
José Miguel Delgado ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Electrostatic Interactions ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Π Interactions

The structure of racemic (RS)-trichlormethiazide [systematic name: (RS)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide], C8H8Cl3N3O4S2 (RS-TCMZ), a diuretic drug used in the treatment of oedema and hypertension, was determined from laboratory X-ray powder diffraction data using DASH [David et al. (2006). J. Appl. Cryst. 39, 910–915.], refined by the Rietveld method with TOPAS-Academic [Coelho (2018). J. Appl. Cryst. 51, 210–218], and optimized using DFT-D calculations. The extended structure consists of head-to-tail dimers connected by π–π interactions which, in turn, are connected by C—Cl...π interactions. They form chains propagating along [101], further connected by N—H...O hydrogen bonds to produce layers parallel to the ac plane that stack along the b-axis direction, connected by additional N—H...O hydrogen bonds. The Hirshfeld surface analysis indicates a major contribution of H...O and H...Cl interactions (32.2 and 21.7%, respectively). Energy framework calculations confirm the major contribution of electrostatic interactions (E elec) to the total energy (E tot). A comparison with the structure of S-TCMZ is also presented.

scholarly journals 6-Methyl-2-oxo-N-(quinolin-6-yl)-2H-chromene-3-carboxamide: crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (8) ◽  
pp. 1121-1125
Author(s):  
Lígia R. Gomes ◽  
John Nicolson Low ◽  
André Fonseca ◽  
Maria João Matos ◽  
Fernanda Borges
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Coumarin Derivative ◽  
Hirshfeld Surface ◽  
Supramolecular Structures ◽  
Hirshfeld Surface Analysis ◽  
Quinoline Ring ◽  
Π Interactions

The title coumarin derivative, C20H14N2O3, displays intramolecular N—H...O and weak C—H...O hydrogen bonds, which probably contribute to the approximate planarity of the molecule [dihedral angle between the coumarin and quinoline ring systems = 6.08 (6)°]. The supramolecular structures feature C—H...O hydrogen bonds and π–π interactions, as confirmed by Hirshfeld surface analyses.

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