Synthesis, Crystal Structure and DFT Study of a Dinuclear Cu 1 Complex With (E)-2-Benzylidene-N-Methylhydrazinecarbothioamide: Role of Halogen-Hydrogen Bonds in Copper-Copper Bridge Bonding

2020 ◽  
Author(s):  
Tarlok S. Lobana
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dft Study

New uranium(vi) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study

CrystEngComm ◽  
2020 ◽  
Vol 22 (34) ◽  
pp. 5678-5689
Author(s):  
Ewelina Grabias ◽  
Bogdan Tarasiuk ◽  
Anna Dołęga ◽  
Marek Majdan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Spectroscopic Characterization ◽  
Dft Study ◽  
Ionic Interactions ◽  
Network Of Hydrogen Bonds

U(vi) and isothiouronium salts create a strong charge-assisted network of hydrogen bonds and ionic interactions.

scholarly journals Crystal structure of (E)-1-(3-benzyl-5-phenyl-1,3-thiazol-2-ylidene)-2-[(E)-1,2,3,4-tetrahydronaphthalen-1-ylidene]hydrazin-1-ium bromide

2021 ◽  
Vol 77 (4) ◽  
pp. 420-423
Author(s):  
Shaaban K. Mohamed ◽  
Sahar M. I. Elgarhy ◽  
Alaa A. Hassan ◽  
Güneş Demirtaş ◽  
Joel. T. Mague ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Dominant Role ◽  
Ion Pairs ◽  
Hirshfeld Surface ◽  
Thiazole Ring ◽  
Dihedral Angles ◽  
Molecular Salt

In the title molecular salt, C26H24N3S+·Br−, the dihedral angles between the thiazole ring and its attached phenyl and benzoyl rings are 54.81 (7) and 85.51 (7)°, respectively. In the crystal, ion pairs are linked by C—H...Br and N—H...Br hydrogen bonds and are connected into helical chains extending along the c-axis direction by weak, electrostatic S...Br− interactions. A Hirshfeld surface analysis was performed, which showed the dominant role of H...H contacts (51.3%).

scholarly journals Crystal structure, DFT study and Hirshfeld surface analysis of 1-nonyl-2,3-dihydro-1H-indole-2,3-dione

2019 ◽  
Vol 75 (8) ◽  
pp. 1140-1144
Author(s):  
Ibtissam Rayni ◽  
Youness El Bakri ◽  
Chin-Hung Lai ◽  
Jihad Sebhaoui ◽  
El Mokhtar Essassi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intermolecular Interaction ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Dft Study ◽  
Hirshfeld Surface Analysis ◽  
Extended Conformation ◽  
Title Molecule

In the title molecule, C17H23NO2, the dihydroindole portion is planar (r.m.s. deviation = 0.0157 Å) and the nonyl substituent is in an `extended' conformation. In the crystal, the nonyl chains intercalate and the dihydroindoledione units are associated through C—H...O hydrogen bonds to form micellar blocks. Based on the Hirshfeld surface analysis, the most important intermolecular interaction is the H...H interaction.

scholarly journals Planarversusnon-planar: The important role of weak C—H...O hydrogen bonds in the crystal structure of 5-methylsalicylaldehyde

2017 ◽  
Vol 73 (2) ◽  
pp. 155-158 ◽  
Author(s):  
Ulrich Baisch ◽  
Marie Christine Scicluna ◽  
Christian Näther ◽  
Liana Vella-Zarb
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Aromatic Ring ◽  
Structural Changes ◽  
Intermolecular Hydrogen Bonding ◽  
Hydrogen Atoms ◽  
Methyl Carbon ◽  
Distorted Geometry

The crystal structure of 5-methylsalicylaldehyde (5-MSA; systematic name 2-hydroxy-5-methylbenzaldehyde), C8H8O2, was discovered to be a textbook example of the drastic structural changes caused by just a few weak C—H...O interactions due to the additional methylation of the aromatic ring compared to salicylaldehydeSA. This weak intermolecular hydrogen bonding is observed between aromatic or methyl carbon donor atoms and hydroxyl or aldehyde acceptor oxygen atoms withd(D...A) = 3.4801 (18) and 3.499 (11) Å. The molecule shows a distorted geometry of the aromatic ring with elongated bonds in the vicinity of substituted aldehyde and hydroxyl carbon atoms. The methyl hydrogen atoms are disordered over two sets of sites with occupancies of 0.69 (2) and 0.31 (2).

scholarly journals Crystal structure and DFT study of benzyl 1-benzyl-2-oxo-1,2-dihydroquinoline-4-carboxylate

2019 ◽  
Vol 75 (7) ◽  
pp. 980-983 ◽  
Author(s):  
Younos Bouzian ◽  
Md. Serajul Haque Faizi ◽  
Joel T. Mague ◽  
Bouchaib El Otmani ◽  
Necmi Dege ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Quinoline Derivative ◽  
Dft Study ◽  
Dimensional Structure ◽  
Carboxylate Group ◽  
Quinoline Ring ◽  
Π Interactions ◽  
Ring Motif

In the title quinoline derivative, C24H19NO3, the two benzyl rings are inclined to the quinoline ring mean plane by 74.09 (8) and 89.43 (7)°, and to each other by 63.97 (10)°. The carboxylate group is twisted from the quinoline ring mean plane by 32.2 (2)°. There is a short intramolecular C—H...O contact forming an S(6) ring motif. In the crystal, molecules are linked by bifurcated C—H,H...O hydrogen bonds, forming layers parallel to the ac plane. The layers are linked by C—H...π interactions, forming a supramolecular three-dimensional structure.

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