Computational investigations, Hirshfeld surface analysis, interaction energy calculations and energy frameworks Crystal Structure of Methyl 2-amino-5-hydroxybenzoate

2021 ◽  
Vol 62 (12) ◽  
Keyword(s):  
Crystal Structure ◽  
Interaction Energy ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Energy Calculations

scholarly journals Bis[S-benzyl 3-(furan-2-ylmethylidene)dithiocarbazato-κ2 N 3,S]copper(II): crystal structure and Hirshfeld surface analysis

2019 ◽  
Vol 75 (6) ◽  
pp. 794-799
Author(s):  
Enis Nadia Md Yusof ◽  
Nazhirah Muhammad Nasri ◽  
Thahira B. S. A. Ravoof ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Interaction Energy ◽  
Surface Analysis ◽  
Chelate Ring ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Energy Calculations ◽  
Square Planar

The title CuII complex, [Cu(C13H11N2OS2)2], features a trans-N2S2 donor set as a result of the CuII atom being located on a crystallographic centre of inversion and being coordinated by thiolate-S and imine-N atoms derived from two dithiocarbazate anions. The resulting geometry is distorted square-planar. In the crystal, π(chelate ring)–π(furyl) [inter-centroid separation = 3.6950 (14) Å and angle of inclination = 5.33 (13)°] and phenyl-C—H...π(phenyl) interactions sustain supramolecular layers lying parallel to (\overline{1}02). The most prominent interactions between layers, as confirmed by an analysis of the calculated Hirshfeld surface, are phenyl-H...H(phenyl) contacts. Indications for Cu...Cg(furyl) contacts (Cu...Cg = 3.74 Å) were also found. Interaction energy calculations suggest the contacts between molecules are largely dispersive in nature.

Predicting molecular isomerism of symmetrical and unsymmetrical N,N’-diphenyl formamidines in the solid-state: crystal structure, Hirshfeld surface analysis, pairwise interaction energy, ∆Hfusion and ∆Sfusion correlations

CrystEngComm ◽  
2021 ◽  
Author(s):  
Sizwe Joshua Zamisa ◽  
Unathi Bongoza ◽  
Bernard Omondi
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Interaction Energy ◽  
General Formula ◽  
Surface Analysis ◽  
Analytical Techniques ◽  
Hirshfeld Surface ◽  
Pairwise Interaction ◽  
The Other ◽  
Hirshfeld Surface Analysis

Eight N,N’-diphenylformamidines with the general formula N-[(Ar),N'-[(Ar’), were synthesized and characterized using spectroscopic and analytical techniques. Four were symmetrical (Ar = Ar’) while the other four were unsymmetrical (Ar ≠...

N-Oxide–N-oxide interactions and Cl...Cl halogen bonds in pentachloropyridine N-oxide: the many-body approach to interactions in the crystal state

2018 ◽  
Vol 74 (2) ◽  
pp. 113-119 ◽  
Author(s):  
Kinga Wzgarda-Raj ◽  
Agnieszka J. Rybarczyk-Pirek ◽  
Sławomir Wojtulewski ◽  
Marcin Palusiak
Keyword(s):  
Crystal Structure ◽  
Quantum Chemistry ◽  
Interaction Energy ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Monoclinic Space Group ◽  
Halogen Bonds ◽  
Many Body ◽  
The Many

Pentachloropyridine N-oxide, C5Cl5NO, crystallizes in the monoclinic space group P21/c. In the crystal structure, molecules are linked by C—Cl...Cl halogen bonds into infinite ribbons extending along the crystallographic [100] direction. These molecular aggregates are further stabilized by very short intermolecular N-oxide–N-oxide interactions into herringbone motifs. Computations based on quantum chemistry methods allowed for a more detailed description of the N-oxide–N-oxide interactions and Cl...Cl halogen bonds. For this purpose, Hirshfeld surface analysis and the many-body approach to interaction energy were applied.

scholarly journals Invariom-model refinement and Hirshfeld surface analysis of well-ordered solvent-free dibenzo-21-crown-7

2017 ◽  
Vol 73 (9) ◽  
pp. 654-659 ◽  
Author(s):  
Dennis Wiedemann ◽  
Julia Kohl
Keyword(s):  
Crystal Structure ◽  
Interaction Energy ◽  
Surface Analysis ◽  
Crown Ethers ◽  
Three Dimensional ◽  
Crystal Structure Analysis ◽  
Hirshfeld Surface ◽  
Solvent Free ◽  
Hirshfeld Surface Analysis ◽  
Dimensional Structure

Crown ethers and their supramolecular derivatives are well-known chelators and scavengers for a variety of cations, most notably heavier alkali and alkaline-earth ions. Although they are widely used in synthetic chemistry, available crystal structures of uncoordinated and solvent-free crown ethers regularly suffer from disorder. In this study, we present the X-ray crystal structure analysis of well-ordered solvent-free crystals of dibenzo-21-crown-7 (systematic name: dibenzo[b,k]-1,4,7,10,13,16,19-heptaoxacycloheneicosa-2,11-diene, C22H28O7). Because of the quality of the crystal and diffraction data, we have chosen invarioms, in addition to standard independent spherical atoms, for modelling and briefly discuss the different refinement results. The electrostatic potential, which is directly deducible from the invariom model, and the Hirshfeld surface are analysed and complemented with interaction-energy computations to characterize intermolecular contacts. The boat-like molecules stack along the a axis and are arranged as dimers of chains, which assemble as rows to form a three-dimensional structure. Dispersive C—H...H—C and C—H...π interactions dominate, but nonclassical hydrogen bonds are present and reflect the overall rather weak electrostatic influence. A fingerprint plot of the Hirshfeld surface summarizes and visualizes the intermolecular interactions. The insight gained into the crystal structure of dibenzo-21-crown-7 not only demonstrates the power of invariom refinement, Hirshfeld surface analysis and interaction-energy computation, but also hints at favourable conditions for crystallizing solvent-free crown ethers.

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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