Synthesis, crystal structure, Hirshfeld surface analysis, electronic structure through DFT study and fluorescence properties of a new anthracene based organic tecton

2017 ◽  
Vol 1145 ◽  
pp. 102-111
Author(s):  
Nilasish Pal ◽  
Debabrata Singha ◽  
Atish Dipankar Jana
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Dft Study ◽  
Hirshfeld Surface Analysis ◽  
Fluorescence Properties

scholarly journals HIRSHFELD SURFACE ANALYSIS AND DFT STUDY OF ELECTRONIC STRUCTURE OF -(N-BENZOXAZOLINE-2-THION.

2021 ◽  
Vol 104 (12) ◽  
pp. 1012-1017
Author(s):  
Bakhodir Sharifovich Amanov ◽  
◽  
Jamshid Mingnorovich Ashurov ◽  
Alisher Gulumbaevich Eshimbetov ◽  
Kasym Akilovich Zakhidov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Dft Study ◽  
Hirshfeld Surface Analysis

scholarly journals Crystal structure, DFT study and Hirshfeld surface analysis of 1-nonyl-2,3-dihydro-1H-indole-2,3-dione

2019 ◽  
Vol 75 (8) ◽  
pp. 1140-1144
Author(s):  
Ibtissam Rayni ◽  
Youness El Bakri ◽  
Chin-Hung Lai ◽  
Jihad Sebhaoui ◽  
El Mokhtar Essassi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intermolecular Interaction ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Dft Study ◽  
Hirshfeld Surface Analysis ◽  
Extended Conformation ◽  
Title Molecule

In the title molecule, C17H23NO2, the dihydroindole portion is planar (r.m.s. deviation = 0.0157 Å) and the nonyl substituent is in an `extended' conformation. In the crystal, the nonyl chains intercalate and the dihydroindoledione units are associated through C—H...O hydrogen bonds to form micellar blocks. Based on the Hirshfeld surface analysis, the most important intermolecular interaction is the H...H interaction.

A new ladder-type silver(I) coordination polymer with 4,4′-bipyridine and 4-[(4-carboxybenzyloxy)methyl]benzoate ligands: synthesis, crystal structure, fluorescence properties and Hirshfeld surface analysis

2020 ◽  
Vol 76 (10) ◽  
pp. 952-957
Author(s):  
Zhao Chen ◽  
Zilong Zhang ◽  
Chong Zhang ◽  
Yu Xiao
Keyword(s):  
Crystal Structure ◽  
Coordination Polymer ◽  
Surface Analysis ◽  
Silver Ions ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Fluorescence Properties ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrothermal Methods

A novel ladder-type coordination polymer (CP), poly[(μ-4,4′-bipyridine-κ2 N:N′){μ-4-[(4-carboxybenzyloxy)methyl]benzoato-κO}silver(I)](Ag—Ag), [Ag(C16H13O5)(C10H8N2)] n or [Ag(HL)(4,4′-bpy)] n {H2 L is 4,4′-[oxybis(methylene)]dibenzoic acid and 4,4′-bpy is 4,4′-bipyridine}, was synthesized using hydrothermal methods. The complex was characterized by IR spectroscopy, elemental analysis and single-crystal X-ray diffraction, and is a ladder-type CP which exhibits an obvious Ag—Ag interaction. The legs of the ladder are formed by parallel 4,4′-bipy ligands and silver ions, and the rungs are constructed by Ag—Ag interactions. A Hirshfeld surface analysis was carried out and is discussed in detail. The complex also displays favourable fluorescence properties.

X-ray crystal structure, Hirshfeld surface analysis and DFT study of some cis-5‑hydroxy‑2-phosphono-2,5-dihydrofurans

2018 ◽  
Vol 17-18 ◽  
pp. 95-110
Author(s):  
Marwa Hermi ◽  
Sarra Soudani ◽  
Werner Kaminsky ◽  
Cherif Ben Nasr ◽  
Soufiane Touil
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Dft Study ◽  
Hirshfeld Surface Analysis ◽  
X Ray

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.

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