Insight into Crystal Structures, Hirshfeld Surfaces and Fluorescent Properties of Multinuclear Co(II) and Ni(II) Salamo-Based Complexes Involving Lone Pair π-Interactions

2021 ◽  
Vol 91 (7) ◽  
pp. 1409-1419
Author(s):  
P. Li ◽  
Y.-T. La ◽  
L.-C. Feng ◽  
W.-K. Dong
Keyword(s):  
Crystal Structures ◽  
Lone Pair ◽  
Fluorescent Properties ◽  
Π Interactions ◽  
Hirshfeld Surfaces ◽  
Insight Into

Investigation of the crystal structures and Hirshfeld surfaces of three closely related N-(2-fluorobenzoyl)-arylsulfonamides

2016 ◽  
Vol 231 (6) ◽  
Author(s):  
Parameshwar Adimule Suchetan ◽  
Gundagallu Madanagopala Reddy Supriya ◽  
Kalavala Shivaprakash Srivishnu ◽  
Hanumanahalli Nagaraju Lakshmikantha ◽  
Shivalingegowda Naveen ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Compound I ◽  
One Dimensional ◽  
Π Interactions ◽  
Hirshfeld Surfaces ◽  
3D Network ◽  
2D Arrays ◽  
2D Network

AbstractThe investigation of the crystal structures of three closely related sulfonamides, namely N-(2-fluorobenzoyl)-2-methylbenzenesulfonamide (I), N-(2-fluorobenzoyl)-4-methylbenzenesulfonamide (II) and N-(2-fluorobenzoyl)-2-chlorobenzenesulfonamide (III) by analysing intermolecular interactions and the packing patterns, and also by Hirshfeld surface analyses is presented. Compound (I) has a three-dimensional (3D) network, in which N–H···O and C–H···F chains build up two-dimensional (2D) arrays, which are extended into a 3D network through C–H···π interactions. In (II), alternating N–H···O and C–H···O rings form one-dimensional (1D) ribbons, which are interconnected by C–H···π interactions to build a 2D network. In (III), 2D sheets comprising N–H···O rings, C–H···π chains, Cl···F and F···F contacts are stacked by π···π interactions to form a 3D network. Hirshfeld surface analyses, comprising d

Pb···π Aryl Interactions as Supramolecular Synthons

2010 ◽  
Vol 63 (4) ◽  
pp. 535 ◽  
Author(s):  
Edward R. T. Tiekink ◽  
Julio Zukerman-Schpector
Keyword(s):  
Crystal Structures ◽  
Molecular Orbital ◽  
Three Dimensional ◽  
Lone Pair ◽  
Supramolecular Synthon ◽  
Aryl Ring ◽  
One Dimensional ◽  
Π Interactions ◽  
Lowest Unoccupied Molecular Orbital ◽  
Electron Donation

A survey of lead (Pb) structures containing Pb···π aryl interactions has been conducted. Such contacts usually lead to zero- or one-dimensional aggregates with rare examples of two- and three-dimensional architectures. The Pb···π aryl interactions are found only in crystal structures containing lead(ii) centres and arise as a result of electron donation of the lead-bound lone pair of electrons to the lowest unoccupied molecular orbital of the accepting aryl ring. The prevalence of Pb···π interactions as a supramolecular synthon is relatively low, occurring in ~3% of all structures containing lead and at least one aryl ring, but these are more likely to form compared with Sn···π interactions.

scholarly journals Crystal structures and Hirshfeld surfaces of differently substituted (E)-N′-benzylidene-N-methyl-2-(thiophen-2-yl)acetohydrazides

2017 ◽  
Vol 73 (11) ◽  
pp. 1636-1641 ◽  
Author(s):  
Laura N. F. Cardoso ◽  
Thais C. M. Noguiera ◽  
Carlos R. Kaiser ◽  
James L. Wardell ◽  
Marcus V. N. de Souza ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Benzene Ring ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Fingerprint Plots ◽  
Cyanide Group ◽  
Hirshfeld Surfaces ◽  
Dimensional Network ◽  
Contact Surfaces

The syntheses and crystal structures of (E)-N′-(3-cyanobenzylidene)-N-methyl-2-(thiophen-2-yl)acetohydrazide, C15H13N3OS, (I), and (E)-N′-(4-methoxybenzylidene)-N-methyl-2-(thiophen-2-yl)acetohydrazide, C15H16N2O2S, (II), with different substituents in themetaandparaposition of the benzene ring are described. Compounds (I) and (II) both crystallize with two molecules in the asymmetric unit, with generally similar conformations [r.m.s. overlay fits for (I) and (II) of 0.334 and 0.280 Å, respectively] that approximate to L-shapes. The thiophene rings in (I) are well ordered, whereas those in (II) exhibit `flip' rotational disorder [occupancies 0.662 (2) and 0.338 (2) for molecule 1, and 0.549 (3) and 0.451 (3) for molecule 2]. The packing for (I) features short C—H...O interactions arising from the C—H grouping adjacent to the cyanide group and C—H...Nc(c = cyanide) links arising from the methine groups to generate [110] double chains. Weak C—H...π interactions interlink the chains into a three-dimensional network. The packing for (II) features numerous C—H...O and C—H...π interactions arising from different donor groups to generate a three-dimensional network. Hirshfeld fingerprint plots indicate significant differences in the percentage contact surfaces for (I) and (II).

scholarly journals Different packing motifs mediated by weak interactions and polymorphism in the crystal structures of five 2-(benzylidene)benzosuberone derivatives

2019 ◽  
Vol 75 (11) ◽  
pp. 1741-1747
Author(s):  
Lewis S. Seaman ◽  
Cristiane F. da Costa ◽  
Marcus V. N. de Souza ◽  
Solange M. S. V. Wardell ◽  
James L. Wardell ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Benzene Ring ◽  
Weak Interactions ◽  
Structural Features ◽  
Membered Ring ◽  
Dihedral Angles ◽  
Π Interactions ◽  
Hirshfeld Surfaces ◽  
Key Features

The syntheses and crystal structures of five 2-benzylidene-1-benzosuberone [1-benzosuberone is 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one] derivatives, viz. 2-(4-methoxybenzylidene)-1-benzosuberone, C19H18O2, (I), 2-(4-ethoxybenzylidene)-1-benzosuberone, C20H20O2, (II), 2-(4-benzylbenzylidene)-1-benzosuberone, C25H22O2, (III), 2-(4-chlorobenzylidene)-1-benzosuberone, C18H15ClO, (IV) and 2-(4-cyanobenzylidene)-1-benzosuberone, C19H15NO, (V), are described. The conformations of the benzosuberone fused six- plus seven-membered ring fragments are very similar in each case, but the dihedral angles between the fused benzene ring and the pendant benzene ring differ somewhat, with values of 23.79 (3) for (I), 24.60 (4) for (II), 33.72 (4) for (III), 29.93 (8) for (IV) and 21.81 (7)° for (V). Key features of the packing include pairwise C—H...O hydrogen bonds for (II) and (IV), and pairwise C—H...N hydrogen bonds for (V), which generate inversion dimers in each case. The packing for (I) and (III) feature C—H...O hydrogen bonds, which lead to [010] and [100] chains, respectively. Weak C—H...π interactions consolidate the structures and weak aromatic π–π stacking is seen in (II) [centroid–centroid separation = 3.8414 (7) Å] and (III) [3.9475 (7) Å]. A polymorph of (I) crystallized from a different solvent has been reported previously [Dimmock et al. (1999) J. Med. Chem. 42, 1358–1366] in the same space group but with a packing motif based on inversion dimers resembling that seen in (IV) in the present study. The Hirshfeld surfaces and fingerprint plots for (I) and its polymorph are compared and structural features of the 2-benzylidene-1-benzosuberone family of phases are surveyed.

Through-Space Transmission of 19F-13C Coupling Via an Intermediate Bond. An Experimental and Theoretical Study

1987 ◽  
Vol 40 (12) ◽  
pp. 1923 ◽  
Author(s):  
ID Rae ◽  
ID Rae ◽  
A Staffa ◽  
A Staffa ◽  
AC Diz ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Lone Pair ◽  
Electron Excitation ◽  
Carbonyl Groups ◽  
Polarization Propagator ◽  
Close Proximity ◽  
Fermi Contact ◽  
Intramolecular Hydrogen ◽  
Intermediate Bond ◽  
Insight Into

In order to obtain a deeper insight into the title effect, several compounds with an F atom very close to a C-H of a nearby functional group were synthesized and the relevant couplings measured. The most conspicuous case was that of 8-fluoro-2-hydroxynaphthalene-1-carbaldehyde where a close proximity between the F and H atoms is the result of fluorine-oxygen repulsion and the formation of an intramolecular hydrogen bond between the hydroxyl and carbonyl groups. The experimental four-bond J(F,CHO) coupling is 26.2 Hz. A compound very similar to this one, but without the OH group, was chosen on which to perform a polarization propagator analysis of the through-space (TS) coupling pathways, at the RPA-INDO level. The expression for the TS coupling in terms of the projected polarization propagator and perturbators was numerically analysed. It is found that this coupling is completely dominated by a TS component of the Fermi contact (FC) term, the main features of which are: ( i ) It decays exponentially with the F-H distance; (ii) Its main contribution comes from an electron excitation involving the F lone-pair, the C-H bond of the CHO moiety and its corresponding antibonding orbital;(iii) The π-type lone-pair does not contribute to the TS coupling pathway of the FC term.

Über einige Beziehungen zwischhen Kristallstrukturen

1956 ◽  
Vol 11 (11) ◽  
pp. 920-934b
Author(s):  
Konrad Schubert
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Spatial Correlation ◽  
Chemical Elements ◽  
Electron Gas ◽  
Lattice Constants ◽  
Hexagonal Close Packed ◽  
Binary Compounds ◽  
Atomic Radii ◽  
Insight Into

In determining structures we use physical propositions in order to find a likely crystal structure. The same propositions are of value for the ordering of known structures into a natural system. The atomic radii form such a proposition. Another proposition is contained in the spatial correlation of electrons in the electron gas. The question is, whether this correlation is of influence on the crystal structure or not. To gain a first insight into this question, it is useful to know whether the crystal structures are physically compatible with a certain spatial correlation of electrons. Some qualitative rules are given to assess the physical possibility of a spatial correlation of electrons in a crystal structure. For the crystal structures of some chemical elements proposals for electron correlation are given. These proposals account for rationalities existing between some lattice constants, e. g. the axial ratios of the hexagonal close packed structures of Co and Zn. The proposals are also applicable to some binary compounds. With regard to these commensurabilities, it seems possible that the examination of the spatial correlation of electrons may lead to a better understanding of the crystal-chemical empiry.

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