Molecular structure, spectroscopic properties, and Hirshfeld surface analysis of chlorobis( N -methyl-1,3-propanediamine)copper(II) tetrafluoroborate and azidobis(2,2-dimethyl-1,3-propanediamine)copper(II) azide

2018 ◽  
Vol 1154 ◽  
pp. 338-347 ◽  
Author(s):  
Dohyun Moon ◽  
Shinnosuke Tanaka ◽  
Takashiro Akitsu ◽  
Jong-Ha Choi
Keyword(s):  
Molecular Structure ◽  
Surface Analysis ◽  
Spectroscopic Properties ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis

Synthesis, characterization, crystal structure, Hirshfeld surface analysis and spectroscopic properties of bis(5-aminoisophthalato)bispicolinecopper (II)

2020 ◽  
Vol 1206 ◽  
pp. 127741
Author(s):  
Gülnur Erdoğmuş ◽  
Zeynep Demircioğlu ◽  
Zerrin Heren ◽  
Yıldıray Topcu ◽  
Orhan Büyükgüngör
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Spectroscopic Properties ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis

scholarly journals Synthesis, Crystal Structure, Spectroscopic Properties, and Hirshfeld Surface Analysis of Diaqua [3,14-dimethyl-2,6,13,17 tetraazatricyclo(16.4.0.07,12)docosane]copper(II) Dibromide

Crystals ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 336 ◽  
Author(s):  
Jeon ◽  
Moncol ◽  
Mazúr ◽  
Valko ◽  
Choi
Keyword(s):  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Macrocyclic Ligand ◽  
Complex Salt ◽  
Spectroscopic Properties ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Axial Position ◽  
Tetragonal Symmetry ◽  
Water Molecules

A newly prepared Cu(II) complex salt, Cu(L1)(H2O)2Br2, where L1 is 3,14-dimethyl-2,6,13,17-tetraazatricyclo(16.4.0.07,12) docosane, is characterized by elemental and crystallographic analyses. The Cu(II) center is coordinated by four nitrogen atoms of macrocyclic ligand and the axial position by two water molecules. The macrocyclic ligand adopts an optimally stable trans-III conformation with normal Cu–N bond lengths of 2.018 (3) and 2.049 (3) Å and long axial Cu1–O1W length of 2.632 (3) Å due to the Jahn–Teller effect. The complex is stabilized by hydrogen bonds formed between the O atoms of water molecules and bromide anions. The bromide anion is connected to the neighboring complex cations and water molecules through N–H···Br and O–H···Br hydrogen bonds, respectively. The g-factors obtained from the electron spin resonance spectrum show the typical trend of g∥ > g⊥ > 2.0023, which is in a good accordance to the dx2-y2 ground state. It reveals a coordination sphere of tetragonal symmetry for the Cu(II) ion. The infrared and electronic absorption spectral properties of the complex are also discussed. Hirshfeld surface analysis represents that the H···H, H···Br/Br···H and H···O/O···H contacts are the major molecular interactions in the prepared complex.

scholarly journals Crystal structure and Hirshfeld surface analysis of (2E)-1-(3-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one

2019 ◽  
Vol 75 (2) ◽  
pp. 146-149
Author(s):  
Zeliha Atioğlu ◽  
S. Bindya ◽  
Mehmet Akkurt ◽  
C. S. Chidan Kumar
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
The Other ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Compound C ◽  
The One

In the title compound, C15H10BrFO, the molecular structure consists of a 3-bromophenyl ring and a 4-fluorophenyl ring linked via a prop-2-en-1-one spacer. The 3-bromophenyl and 4-fluorophenyl rings make a dihedral angle of 48.90 (15)°. The molecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. In the crystal, molecules are linked by C—H...π interactions between the bromophenyl and fluorophenyl rings of molecules, resulting in a two-dimensional layered structure parallel to the ab plane. The molecular packing is stabilized by weak Br...H and F...H contacts, one of which is on the one side of each layer, and the second is on the other. The intermolecular interactions in the crystal packing were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are Cl...H/H...Cl (20.8%), followed by C...H/H...C (31.1%), H...H (21.7%), Br...H/H...Br (14.2%), F...H/H...F (9.8%), O...H/H...O (9.7%).

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