Two exodentate conformations, spectroscopic properties, and Hirshfeld surface analysis of new macrocyclic compounds with tetrabromide and tetraperchlorate

2021 ◽  
pp. 130790
Author(s):  
Dohyun Moon ◽  
Jonghyoun Jeon ◽  
Jong-Ha Choi
Keyword(s):  
Surface Analysis ◽  
Spectroscopic Properties ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Macrocyclic Compounds

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 Spectroscopic Properties, Magnetic Behaviours and Hirshfeld Surface Analysis of Ag[Cr(1,3-pdta)]·3H2O

2020 ◽  
Vol 32 (9) ◽  
pp. 2222-2228
Author(s):  
SUNGHWAN JEON ◽  
SHINNOSUKE TANAKA ◽  
TAKASHIRO AKITSU ◽  
KEON SANG RYO ◽  
JONG-HA CHOI
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Spectroscopic Properties ◽  
Hirshfeld Surface ◽  
Molecular Surface ◽  
Hirshfeld Surface Analysis ◽  
Hydrogen Bonding Interactions ◽  
Racah Parameters ◽  
Ft Ir

The presence of various functional groups present in Ag[Cr(1,3-pdta)]·3H2O (1,3-pdta = 1,3-propanediaminetetraacetate) was confirmed by FT-IR spectral results. The electronic spectral properties and magnetic behaviours were also described. The results of our calculations yielded the crystal field splitting and Racah parameters of Dq = 1969 cm-1, B = 594 cm-1 and C = 3250 cm-1. Hirshfeld surface analysis by three-dimensional (3D) molecular surface contours and two-dimensional (2D) fingerprint plots were performed to visualize, explore and quantify the intermolecular interactions in the crystal lattice. Hirshfeld surface contours and 2D fingerprint maps revealed that the crystal packing is dominated by H···O/O···H and H···H contacts. The strong hydrogen-bonding interactions are linked with O–H···O consisting the highest fraction of 63.4% followed by these of the H···H type contributing 25.5%. Other very weak contacts of Ag···O/O···Ag, C···H/H···C, O···O, Ag···H/H···Ag and O···C/C···O are present in the title compound.

scholarly journals A Hirshfeld surface analysis, crystal structure and spectroscopic properties of new Zn(II) complex with N-aminoethylpiperazine ligand

2017 ◽  
Vol 1134 ◽  
pp. 538-545 ◽  
Author(s):  
Maroua El Glaoui ◽  
Maher El Glaoui ◽  
Christian Jelsch ◽  
Emmanuel Aubert ◽  
Frédéric Lefebvre ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Spectroscopic Properties ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis
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