scholarly journals Hirshfeld Surface Analysis and Interaction Energy Calculations of Bis(4-chlorophenylacetate)bis(pyridine-4-carboxamide)Zinc(II)

2020 ◽  
Author(s):  
Füreya Elif ÖZBEK ◽  
Mustafa SERTÇELİK ◽  
Mustafa YÜKSEK
Keyword(s):  
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.

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