scholarly journals HIRSHFELD SURFACE ANALYSIS OF CRYSTALS OF COMPLEXES - PRODUCTS OF REACTION IN SYSTEMS МХ2 – 1,10-PHENANTHROLINE – GeO2 – CITRIC ACID (М = Ni, Co; X = Cl, CH3COO)

2021 ◽  
Vol 26 (2(78)) ◽  
pp. 89-100
Author(s):  
O. V. Buchko
Keyword(s):  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Coordination Compounds ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Minor Contribution ◽  
Products Of Reaction

Intermolecular interactions in the coordination compounds of cation-anionic type [Ni(phen)3][Ge(HCit)2]·2H2O (I), [Co(phen)3][Ge(HCit)2]⋅2H2O (II), [Co(H2O)2(phen)2]2[Ge(Cit)2]·4H2O (III) were characterized using Hirshfeld surface analysis. It was established that the biggest contribution in the Hirshfeld surface of anions have been made by the bonds H … В / О …Н (57,8 % (I), 59,6 % (II), 63,9 % (III)), H … H (28,2 % (I), 24,9 % (II), 31,4 % (III)). At the same time interactions C … H / Н … С are less significant (9,6 %, 11,2 % and 3,2 % for I, II, III, respectively). The calculated percentage contribution of different intermolecular interactions of cations in the crystals showed, that, unlike the anions, contacts H … Н (37,9 % (IА), 38,6 % (IB), 36,2 % (IIА и IIB), 38,8 % (III)) play dominating role, while contribution of H … В / О … Н is less (26,5 % (IA and IB), 28,3 % (IIA), 24,5 % (IIB), 26 2 % (III)). Furthermore, interactions C … H / Н … С are more significant than in anions (24,8 % (IА), 27,2 % (IB), 25,6 % (IIА), 26,2 % (IIB), 21,3 % (III). It is typical for cations to have С …С bonds (5,5 % in average) that give contribution less then 1 %. It was determined that voids volume in the crystals of compounds I–III is 751,74 (I), 778,21 (II) and 423,23 (III) Å3 and surface area is 1772,28 (I), 1821,36 (II) and 628,38 (III) Å2. The total volume of the voids (15 % in I, 15,7 %, in II, 22,4 % in III) testifies the lack of big cavities in the frames of the studied compounds. Thereby analysis of intermolecular interactions with the help of Hirshfeld surface analysis showed the dominating role of hydrogen bonds H … O / O …H and contacts H … H, and minor contribution of C … H / H … C and С … С bonds for all studied compounds. The absence of p-p stacking interactions between aromatic rings of 1,10-phenanthroline in the cations of complexes I–III was also pointed out.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-allyl-2-methoxy-6-nitrophenol

2020 ◽  
Vol 76 (3) ◽  
pp. 461-465
Author(s):  
Yassine El Ghallab ◽  
Sanae Derfoufi ◽  
El Mostafa Ketatni ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Compound C ◽  
Independent Molecules ◽  
Intramolecular Hydrogen

The asymmetric unit of the title compound, C10H11NO4, which was synthesized via nitration reaction of eugenol (4-allyl-2-methoxyphenol) with a mixture of nitric acid and sulfuric acid, consists of three independent molecules of similar geometry. Each molecule displays an intramolecular hydrogen bond involving the hydroxide and the nitro group forming an S(6) motif. The crystal cohesion is ensured by intermolecular C—H...O hydrogen bonds in addition to π–π stacking interactions between the aromatic rings [centroid–centroid distances = 3.6583 (17)–4.0624 (16) Å]. The Hirshfeld surface analysis and the two-dimensional fingerprint plots show that H...H (39.6%), O...H/H...O (37.7%), C...H/H...C (12.5%) and C...C (4%) are the most important contributors towards the crystal packing.

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-4-{[2,2-dichloro-1-(4-methoxyphenyl)ethenyl]diazenyl}benzonitrile

2019 ◽  
Vol 75 (8) ◽  
pp. 1190-1194
Author(s):  
Mehmet Akkurt ◽  
Namiq Q. Shikhaliyev ◽  
Ulviyya F. Askerova ◽  
Sevinc H. Mukhtarova ◽  
Gunay Z. Mammadova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Face To Face ◽  
Compound C

In the title compound, C16H11Cl2N3O, the 4-methoxy-substituted benzene ring makes a dihedral angle of 41.86 (9)° with the benzene ring of the benzonitrile group. In the crystal, molecules are linked into layers parallel to (020) by C—H...O contacts and face-to-face π–π stacking interactions [centroid–centroid distances = 3.9116 (14) and 3.9118 (14) Å] between symmetry-related aromatic rings along the a-axis direction. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from Cl...H/H...Cl (22.8%), H...H (21.4%), N...H/H...N (16.1%), C...H/H...C (14.7%) and C...C (9.1%) interactions.

scholarly journals Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: crystal structures, Hirshfeld surface analysis and luminescence properties

RSC Advances ◽  
2018 ◽  
Vol 8 (42) ◽  
pp. 23891-23902 ◽  
Author(s):  
Alejandro Di Santo ◽  
Hiram Pérez ◽  
Gustavo A. Echeverría ◽  
Oscar E. Piro ◽  
Rodrigo A. Iglesias ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Coordination Compounds ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Luminescence Properties ◽  
X Ray ◽  
Imidazole Derivatives ◽  
Weak Intermolecular Interactions

We report the synthesis, spectroscopy and X-ray crystal structures of four Cd(ii) and Zn(ii) coordination compounds with imidazole derivatives and thiocyanate as co-ligands.

scholarly journals Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1H-tetrazole

2019 ◽  
Vol 75 (9) ◽  
pp. 1331-1335
Author(s):  
Yurii Slyvka ◽  
Evgeny Goreshnik ◽  
Nazariy Pokhodylo ◽  
Marian Mys`kiv
Keyword(s):  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Computational Studies ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Compound C ◽  
Dimensional Network

The title compound, C11H9F3N4S, was synthesized from 2-(trifluoromethyl)aniline by a multi-step reaction. It crystallizes in the non-centrosymmetric space group Pna21, with one molecule in the asymmetric unit, and is constructed from a pair of aromatic rings [2-(trifluoromethyl)phenyl and tetrazole], which are twisted by 76.8 (1)° relative to each other because of significant steric hindrance of the trifluoromethyl group at the ortho position of the benzene ring. In the crystal, very weak C—H...N and C—H...F hydrogen bonds and aromatic π–π stacking interactions link the molecules into a three-dimensional network. To further analyse the intermolecular interactions, a Hirshfeld surface analysis, as well as interaction energy calculations, were performed.

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.

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, Hirshfeld surface analysis and interaction energy calculation of 4-(furan-2-yl)-2-(6-methyl-2,4-dioxopyran-3-ylidene)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

2021 ◽  
Vol 77 (8) ◽  
pp. 834-838
Author(s):  
Mohamed El Hafi ◽  
Sanae Lahmidi ◽  
Lhoussaine El Ghayati ◽  
Tuncer Hökelek ◽  
Joel T. Mague ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Energy Calculation ◽  
Boat Conformation ◽  
Stacking Interactions ◽  
Π Stacking

The title compound {systematic name: (S,E)-3-[4-(furan-2-yl)-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-2-ylidene]-6-methyl-2H-pyran-2,4(3H)-dione}, C19H16N2O4, is constructed from a benzodiazepine ring system linked to furan and pendant dihydropyran rings, where the benzene and furan rings are oriented at a dihedral angle of 48.7 (2)°. The pyran ring is modestly non-planar [largest deviation of 0.029 (4) Å from the least-squares plane] while the tetrahydrodiazepine ring adopts a boat conformation. The rotational orientation of the pendant dihydropyran ring is partially determined by an intramolecular N—HDiazp...ODhydp (Diazp = diazepine and Dhydp = dihydropyran) hydrogen bond. In the crystal, layers of molecules parallel to the bc plane are formed by N—HDiazp...ODhydp hydrogen bonds and slipped π–π stacking interactions. The layers are connected by additional slipped π–π stacking interactions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (46.8%), H...O/O...H (23.5%) and H...C/C...H (15.8%) interactions, indicating that van der Waals interactions are the dominant forces in the crystal packing. Computational chemistry indicates that in the crystal the N—H...O hydrogen-bond energy is 57.5 kJ mol−1.

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-2-(2,4,6-trimethylbenzylidene)-3,4-dihydronaphthalen-1(2H)-one

2019 ◽  
Vol 75 (6) ◽  
pp. 746-750
Author(s):  
Cemile Baydere ◽  
Merve Taşçı ◽  
Necmi Dege ◽  
Mustafa Arslan ◽  
Yusuf Atalay ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Flat Surface ◽  
Crystal Packing ◽  
Shape Index ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Surface Patches ◽  
Π Stacking

A novel chalcone, C20H20O, derived from benzylidenetetralone, was synthesized via Claissen–Schmidt condensation between tetralone and 2,4,6-trimethylbenzaldehyde. In the crystal, molecules are linked by C—H...O hydrogen bonds, producing R 2 2(20) and R 2 4(12) ring motifs. In addition, weak C—H...π and π-stacking interactions are observed. The intermolecular interactions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the most important contributions for the crystal packing are from H...H (66.0%), H...C/ C...H (22.3%), H...O/O...H (9.3%), and C...C (2.4%) interactions. Shape-index plots show π–π stacking interactions and the curvedness plots show flat surface patches characteristic of planar stacking.

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