scholarly journals π-π Stacking Interactions of 3a-Aryl-2,3,3a,4-tetrahydro-1H-benzo[d]pyrrolo[1,2-a]imidazol-1-ones, X-Ray and DFT Study

Proceedings ◽  
2018 ◽  
Vol 2 (14) ◽  
pp. 1120
Author(s):  
Vyacheslav Grinev ◽  
Alevtina Yegorova
Keyword(s):  
Solid State ◽  
Hydrogen Bonds ◽  
Homologous Series ◽  
Basis Sets ◽  
Stacking Interactions ◽  
Theoretical Estimation ◽  
Intermolecular Hydrogen Bonds ◽  
Aromatic Substituent ◽  
X Ray ◽  
Π Stacking

Compounds containing benzimidazole moiety in solid state often demonstrate the ability to the formation of π-π stacking interactions. In this work, we focused on the investigation of intermolecular hydrogen bonds and parallel displaced (PD) π-π stacking interactions found in the crystals of titled molecules, both crystallize with Z = 2 in the space group P-1. Differences of the π-π stacking interactions parameters depending on the volume of side aromatic substituent in a homologous series, as well as a theoretical estimation of the energy of these interactions using DFT at two different functionals (M06-2X, MPWB95) and three basis sets [6-31G(d), 6-31++G, and 6-31++G(d)] were shown.

X-ray Crystal Structure of Gallium Tris- (8-hydroxyquinoline):  Intermolecular π−π Stacking Interactions in the Solid State

1999 ◽  
Vol 11 (3) ◽  
pp. 530-532 ◽  
Author(s):  
Yue Wang ◽  
Weixing Zhang ◽  
Yanqin Li ◽  
Ling Ye ◽  
Guangdi Yang
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Stacking Interactions ◽  
X Ray ◽  
Π Stacking

Assembly of Three Cadmium(II) Complexes Based on Flexible α,ѡ-Bis(benzimidazolyl)alkane Ligands

2012 ◽  
Vol 67 (8) ◽  
pp. 791-798 ◽  
Author(s):  
Jian-Chen Geng ◽  
Cui-Huan Jiao ◽  
Jin-Ming Hao ◽  
Guang-Hua Cui
Keyword(s):  
Solid State ◽  
Chain Structure ◽  
Helical Chain ◽  
Supramolecular Network ◽  
Stacking Interactions ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Stacking ◽  
Elemental Analyses ◽  
Network Complex

Three flexible α,ѡ-bis(5,6-dimethylbenzimidazolyl)alkane ligands with different spacers were reacted with CdX2 (X = Cl, Br, I) hydrothermally, resulting in three coordination architectures, namely [CdI2(L1)]n (1), [CdBr2(L2)]n (2), and Cd2Cl4(L3)2 (3) [L1 = 1,3-bis(5,6- dimethylbenzimidazole)propane, L2 = 1,5-bis(5,6-dimethylbenzimidazole)pentane, L3 = 1,6- bis(5,6-dimethylbenzimidazole)hexane]. They have been characterized by elemental analyses, IR spectra, thermogravimetric (TG) analysis, and single-crystal X-ray diffraction. Complex 1displays a helical chain linked by the ligands L1, and a 2D supramolecular network is constructed through π-π stacking interactions; complex 2shows a helical chain structure with connections through two kinds of strong π-π stacking interactions into an intricate 3D supramolecular network; complex 3 contains dinuclear metallomacrocycles. The fluorescence properties of 1-3have been investigated in the solid state

Synthesis and crystal structure of a novel prochiral ketoimine: (E)-acetophenoneO-diphenylphosphoryl oxime

2015 ◽  
Vol 71 (3) ◽  
pp. 181-184
Author(s):  
Sean H. Majer ◽  
Joseph M. Tanski
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Stacking Interactions ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Face To Face ◽  
Π Stacking

A novel activated prochiral ketoimine, (E)-acetophenoneO-diphenylphosphoryl oxime, C20H18NO2P, with an electron-withdrawing substituent on the imine N atom similar to other prochiral ketoimines, has been synthesized and the X-ray crystal stucture determined. The molecules pack together in the solid stateviaweak intermolecular C—H...O interactions and both face-to-face and edge-to-face π-stacking interactions.

scholarly journals Crystal Structure and Structural Features of 8a-Phenylhexahydropyrrolo[1,2-a]pyrimidin-6(2H)-One

Proceedings ◽  
2018 ◽  
Vol 2 (14) ◽  
pp. 1121
Author(s):  
Elena Linkova ◽  
Vyacheslav Grinev ◽  
Elizaveta Krivoshchekova ◽  
Alevtina Yegorova
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Structural Features ◽  
Stacking Interactions ◽  
Intermolecular Hydrogen Bonds ◽  
Π Stacking ◽  
Oxobutanoic Acid

The crystal structure and the structural features of the 8a-phenylhexahydropyrrolo[1,2-a]pyrimidine-6(2H)-one, C13H16N2O, obtained by condensation of 4-phenyl-4-oxobutanoic acid with 1,3-diaminopropane. Molecules are weakly linked by the intermolecular hydrogen bonds C=O···H–N into the chains. These chains are weakly linked by π-π stacking interactions to form a three-dimensional framework.

scholarly journals 3-Ethyl-1H-1,2,4-triazole-5(4H)-thione

2012 ◽  
Vol 68 (6) ◽  
pp. o1802-o1802 ◽  
Author(s):  
Bi Jing ◽  
Yuao-Chao Du ◽  
Ai-Xin Zhu
Keyword(s):  
Solid State ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Interplanar Distance ◽  
Mirror Plane ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance

The molecule of the title compound, C4H7N3S, exists as the thione tautomer in the solid state. The asymmetric unit consits of one molecule in which all atoms are located on a crystallographic mirror plane. In the crystal, adjacent molecules are linked by N—H...N and N—H...S hydrogen bonds into chains running along the a axis. π–π stacking interactions between the triazole rings [centroid–centroid distance = 3.740 (1) Å and interplanar distance = 3.376 Å] may further stabilize the structure.

Polysulfonylamine, Clxxv [1]. Intermolekulare Wechselwirkungen In Kristallinen Di(Organosulfonyl)Aminen. Teil 3 [2]. Supramolekulare Strukturen Von Di(Benzolsulfonyl)Amin, (Benzolsulfonyl)(Methansulfonyl)Amin Und Di(Ethansulfonyl)Amin

2006 ◽  
Vol 61 (8) ◽  
pp. 923-934 ◽  
Author(s):  
Oliver Moers ◽  
Armand Blaschette ◽  
Violeta Latorre ◽  
Peter G. Jones
Keyword(s):  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Methyl Groups ◽  
Stacking Interactions ◽  
Hydrogen Atoms ◽  
X Ray ◽  
Π Stacking ◽  
Phenyl Rings ◽  
Molecular Layers ◽  
Packing Effects

Low-temperature X-ray structures of the following di(organosulfonyl)amines, HN(SO2R)(SO2R’), are compared in order to study the packing effects of group-specific intermolecular interactions: R = R’ = phenyl (1, monoclinic, P21/c, Z' = 1); R = phenyl, R’ = methyl (2, monoclinic, P21/n, Z' = 1); R = R’ = ethyl (3, monoclinic, P21/c, Z' = 1). The molecules of each compound are associated into catemers by N-H···O hydrogen bonds of graph set C(4). These catemers form molecular layers via distinctive cross-linking modes, which underline the specific propensity of the organic groups to establish directional intermolecular interactions. Thus, the packing of 1 displays striated layers constructed from polar strands of hydrogen-bonded HN(SO2)2 fragments, and apolar strands, in which (phenyl)4 supercycles based upon C-H···C(π) interactions are fused into a linear superpolymer by π ···π stacking-dimer motifs; moreover, C-H···O hydrogen bonds occur between adjacent intralayer strands and between adjacent layers. Molecule 1 features conformational anomalies induced by the high geometric demands of the supramolecular phenyl pattern. In contrast to 1, compound 2 forms lamellar layers comprising an internal polar lamella of N-H···O connected HN(SO2)2 fragments as well as inductively activated methyl groups, and apolar peripheral regions of phenyl rings. The methyl groups are engaged with all their hydrogen atoms in a two-dimensional C-H···O network, whereas the protruding phenyl rings of adjacent layers are interlocked in such a way that short C-H···O inter-layer contacts are created. On account of the reduced phenyl population as compared to 1, C-H···C(π) and π ···π stacking interactions are absent from the crystal structure of 2. Structure 3 finally consists of homogeneous layers, in which the N-H···O based catemers are both re-enforced and cross-linked by C-H···O bonds originating from the four activated methylene hydrogen atoms, whereas adjacent layers are separated by methyl-oxygen contacts with H···O distances longer than the van der Waals limit

A 3D Chiral Hydrogen Bond Framework Based on Phenanthrolinium Hydrogen 4,5-Dichlorophthalate: Crystal Structure and Luminescent Properties

2012 ◽  
Vol 67 (1) ◽  
pp. 85-88 ◽  
Author(s):  
Bing An ◽  
Yan Bai ◽  
Fan Yang
Keyword(s):  
Solid State ◽  
Hydrogen Bonds ◽  
Uv Spectroscopy ◽  
Luminescent Properties ◽  
Aromatic Rings ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Face To Face ◽  
X Ray Crystallography ◽  
Intramolecular Hydrogen

A salt with the composition [C12H9N2][C8H3Cl2O4] (1) with 4,5-dichlorophthalic acid and 1,10- phenanthroline (phen) has been synthesized and characterized by IR, UV spectroscopy, elemental analysis, and X-ray crystallography. Compound 1 represents a 3D chiral supramolecular framework containing monohelical chains (21 axis) through multiform C-H· · ·O, O-H· · · O, N-H· · ·N intramolecular hydrogen bonds and C-H· · ·O, N-H· · ·O intermolecular hydrogen bonds. Otherwise, two types of face-to-face π · · ·π interactions between the aromatic rings are found in the solid state. The luminescent properties of compound 1 were investigated in the solid state at room temperature

scholarly journals 3-Methylthiobenzamide

2009 ◽  
Vol 65 (6) ◽  
pp. o1446-o1446 ◽  
Author(s):  
Mahmood-ul-Hassan Khan ◽  
Shahid Hameed ◽  
Tashfeen Akhtar ◽  
Jason D. Masuda
Keyword(s):  
Hydrogen Bonds ◽  
Aromatic Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Amino Group ◽  
Stacking Interactions ◽  
Intermolecular Hydrogen Bonds ◽  
Compound C ◽  
Π Stacking

In the title compound, C8H9NS, the dihedral angle between the aromatic ring and the thioamide fragment is 36.0 (2)°. There are π-stacking interactions between coplanar aryl fragments, with a centroid–centroid separation of 3.658 (2) Å. In addition, there are intermolecular hydrogen bonds between the amino group and the S atoms.

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