[Ni(1,10-phenanthroline)2(H2O)2](NO3)2: A Simple Coordination Complex with a Remarkably Complicated Structure that Simplifies on Heating

Prior, Timothy J.; Rujiwatra, Apinpus; Chimupala, Yothin

doi:10.3390/cryst1030178

Cited by 9 publications

(5 citation statements)

References 22 publications

(30 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The hydrogen bond geometry is listed in Table 3. The distances and angles of the distorted octahedral coordination sphere of the Ni II atom of the common cationic complex are similar to those found in the literature [41,42].…”

Section: Description Of the Crystal Structuresupporting

confidence: 85%

Supramolecular Architecture in a Ni(II) Complex with a Weakly Bonded N,N′-(1,4-phenylenedi- carbonyl)Diglycinate Counter-Anion: Crystal Structure Investigation and Hirshfeld Surface Analysis

Pook

2019

Crystals

View full text Add to dashboard Cite

In this work, we describe the structural investigation of a Ni(II) complex, [Ni(C12H8N2)2(H2O)2]2·(C12H10N2O6)·(NO3)2·10H2O, with phenanthroline ligands, a deprotonated aromatic dicarboxylic acid, N,N′-(1,4-phenylenedicarbonyl)diglycine, and a nitrate as counter-anions, as well as water molecules. Noncovalent interactions, such as π–π stacking, lone-pair···π, and C–H···π between the phenanthrolines of the cationic complex, [Ni(C12H8N2)2(H2O)2]2+, and counter-anions are observed. Moreover, the solvated and noncoordinating counter-anion, N,N′-(1,4-phenylenedicarbonyl)diglycinate, is embedded in classical and nonclassical hydrogen-bonding interactions with water molecules and phenanthrolines. The two water molecules coordinated by the NiII atom and hydrogen bonded to the carboxylate of the N,N′-(1,4-phenylenedicarbonyl)diglycinate show attractive secondary electrostatic interactions, and a DD/AA hydrogen bonding pattern is formed. The noncovalent interactions of the cationic complex and the solvated N,N′-(1,4-phenylenedicarbonyl)diglycinate counter anion were explored with a Hirshfeld surface analysis, and related contributions to crystal cohesion were determined. The results of the N,N′-(1,4-phenylenedicarbonyl)diglycinate counter anion were compared to those of a solvated N,N′-(1,4-phenylenedicarbonyl)diglycine molecule of a previously described copper(II) complex.

show abstract

Section: Description Of the Crystal Structuresupporting

confidence: 85%

Supramolecular Architecture in a Ni(II) Complex with a Weakly Bonded N,N′-(1,4-phenylenedi- carbonyl)Diglycinate Counter-Anion: Crystal Structure Investigation and Hirshfeld Surface Analysis

Pook

2019

Crystals

View full text Add to dashboard Cite

show abstract

“…The light-blue crystals [Ni(phen) 2 (H 2 O)Br]Br.3H 2 O with pseudo-octahedral geometry with a cis arrangement of Br and H 2 O and the light-red crystals [Ni(phen) 3 ]Br 2 .8H 2 O with disordered bromide anions were prepared and characterized [6]. The crystal structure of [Ni(1,10-phenanthroline) 2 (H 2 O) 2 ](NO 3 ) 2 showed a remarkably complicated 3D hydrogenbonding supramolecular assembly that simplified upon heating [7]. Other structures were synthesized with tetrahedral counter anions: [Ni(1,10-phen) 2 (H 2 O) 2 ](ClO 4 ) 2 .0.4H 2 O [8], [Ni(1,10-phen) 2 (H 2 O) 2 ](SO 4 ).5.6H 2 O [9] and [Ni(1,10-phen) 2 (H 2 O) 2 ](ZnCl 4 ).H 2 O [10].…”

Section: Introductionmentioning

confidence: 99%

Structures, Characterization and DFT Studies of Four Novel Nickel Phenanthroline Complexes

et al. 2023

View full text Add to dashboard Cite

Four Ni–phen complexes were prepared and characterized by FTIR and thermal analysis. The X-ray structure determination shows that the geometry around NiII ions in complexes 1, [Ni(phen)2(H2O)(ONO2)](NO3); 2, [Ni(phen)2(H2O)Cl]Cl; 3, [Ni(phen)(CH3CN)(ONO2)(O2NO)] and 4, [Ni(phen)3](NO3)2.H2O.C2H5OH is considerably distorted octahedral. The coordination core geometries in 1, 2, 3 and 4 are NiN4O2, NiN4OCl, NiN3O3 and NiN6, respectively. The crystal packing and crystal supramolecularity analysis of the complexes reveal the importance of aryl∙∙∙aryl interactions, and both offset face-to-face (OFF) and edge-to-face (EF) motifs are dominant. Hydrogen bonding interactions in these structures reinforce aryl∙∙∙aryl interactions. FTIR proved the coordination of M-N and M-Cl as well as the presence of nitro groups in the complexes, while thermal analysis revealed that the loss of water, chloro and nitro groups occurred before the degradation of phenanthroline ligand in the complexes. DFT study indicates that a strong correlation exists among theoretical and experimentally determined geometric parameters with distorted octahedral geometry. The charge density in HOMO is localized on the metal halogen bond and nitrate group (NO3−), whereas the LUMO cloud density is mainly distributed on the phen ring, which indicates the electroactive nature of the ring.

show abstract

“…The FTIR spectra of 5-7 show the characteristic vibrational bands of each of the ligated species [21,23,24]. In the unassociated state of the benzimidazole ring, the IR bands for the NH stretching vibrations of the primary amino group are expected at ~3500 (symmetric) and ~3400 cm −1 (antisymmetric), while this of the secondary amino group-at ~3300 cm −1 , respectively.…”

Section: Chemistrymentioning

confidence: 99%

“…The stability of the synthesized complexes 5-7 at physiological pH was also considered a probable issue due to the possible destabilization and formation of the separate organic structures 1-4 from which the corresponding complexes were formed. In buffered The FTIR spectra of 5-7 show the characteristic vibrational bands of each of the ligated species [21,23,24]. In the unassociated state of the benzimidazole ring, the IR bands for the NH stretching vibrations of the primary amino group are expected at ~3500 (symmetric) and ~3400 cm −1 (antisymmetric), while this of the secondary amino group-at ~3300 cm −1 , respectively.…”

Section: Chemistrymentioning

confidence: 99%

Self-Assembled Molecular Complexes of 1,10-Phenanthroline and 2-Aminobenzimidazoles: Synthesis, Structure Investigations, and Cytotoxic Properties

Anichina,

Kaloyanov,

Zasheva

et al. 2024

Molecules

View full text Add to dashboard Cite

Three new molecular complexes (phen)3(2-amino-Bz)2(H+)(BF4−)·3H2O 5, (phen)3(2-amino-5(6)-methyl-Bz)2(H+)(BF4−)·H2O 6, and (phen)(1-methyl-2-amino-Bz)(H+)(BF4−) 7, were prepared by self-assembly of 1,10-phenanthroline (phen) and various substituted 2-aminobenzimidazoles. Confirmation of their structures was established through spectroscopic methods and elemental analysis. The X-ray diffraction analysis revealed that the crystal structure of 7 is stabilized by the formation of hydrogen bonds and short contacts. In addition, the molecular geometry and electron structure of molecules 5 and 6 were theoretically evaluated using density functional theory (DFT) methods. According to the DFT B3LYP/6-311+G* calculations, the protonated benzimidazole (Bz) units act as NH hydrogen bond donors, binding two phenanthrolines and a BF4− ion. Non-protonated Bz unit form hydrogen bonds with the N-atoms of a third molecule phen. The molecular assembly is held together by π-π stacking between benzimidazole and phenanthroline rings, allowing for N-atoms to associate with water molecules. The complexes were tested in vitro for their tumor cell growth inhibitory effects on prostate (PC3), breast (MDA-MB-231 and MCF-7), and cervical (HeLa) cancer cell lines using MTT-dye reduction assay. The in vitro cytotoxicity analysis and spectrophotometric investigation in the presence of ct-DNA, showed that self-assembled molecules 5–7 are promising DNA-binding anticancer agents warranting further in-depth exploration.

show abstract

[Ni(1,10-phenanthroline)2(H2O)2](NO3)2: A Simple Coordination Complex with a Remarkably Complicated Structure that Simplifies on Heating

Cited by 9 publications

References 22 publications

Supramolecular Architecture in a Ni(II) Complex with a Weakly Bonded N,N′-(1,4-phenylenedi- carbonyl)Diglycinate Counter-Anion: Crystal Structure Investigation and Hirshfeld Surface Analysis

Supramolecular Architecture in a Ni(II) Complex with a Weakly Bonded N,N′-(1,4-phenylenedi- carbonyl)Diglycinate Counter-Anion: Crystal Structure Investigation and Hirshfeld Surface Analysis

Structures, Characterization and DFT Studies of Four Novel Nickel Phenanthroline Complexes

Self-Assembled Molecular Complexes of 1,10-Phenanthroline and 2-Aminobenzimidazoles: Synthesis, Structure Investigations, and Cytotoxic Properties

Contact Info

Product

Resources

About