Structural, spectral and theoretical aspects in the coordination of a triazine-based ligand toward lead(II) with a holodirected environment

Marandi, Farzin; Moeini, Keyvan; Mostafazadeh, Bahman; Krautscheid, Harald

doi:10.1016/j.poly.2017.05.029

Cited by 36 publications

(28 citation statements)

References 51 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In this way the carbon and oxygen atoms participate in hydrogen bonding as proton donors and acceptors at the same time. In addition to the hydrogen bonds, the crystal networks of the compounds are further stabilized by π-π stacking interactions between aromatic rings [76,77] of the adjacent ligands ( Figures S5, S6, S7, S8, S9, Supplementary Materials). In the crystal network of 1 ( Fig.…”

Section: Crystal Network Interactionsmentioning

confidence: 99%

Treatment of cadmium(II) and zinc(II) with N2-donor linkages in presence of β-diketone ligand; supported by structural, spectral, theoretical and docking studies

Marandi

Moeini

Alizadeh

et al. 2018

Inorganica Chimica Acta

Self Cite

View full text Add to dashboard Cite

Five compounds, {(μ-OAc)(DPPD)Cd(μ-PYZ)Cd(DPPD)(μ-OAc)} n (1); HDPPD: 1,3diphenylpropane-1,3-dione; PYZ: pyrazine,4'-Bipy)(DPPD) 2 } n (2) Bipy: bipyridine [(DPPD) 2 Zn(μ-4,4'-Bipy)Zn(DPPD) 2 ] (3), {Cd(μ-DPP)(DPPD) 2 } n (4); DPP: 1,3-di(pyridin-4yl)propane and (Z)-3-hydroxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one (Z-HMPP), were prepared and identified by elemental analysis, FT-IR, 1 H NMR spectroscopy and singlecrystal X-ray diffraction. 1,2 and 4 form 1D coordination polymers whereas 3 adopts a binuclear structure with the zinc atom in a distorted square-pyramidal geometry. In addition to these complexes, the enolic structure of the Z-HMPP is reported. The ability of compounds to interact with the nine biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) is investigated by the Docking calculations (for 3 and its ligands). The charge distribution pattern of the optimized structure of 3 was studied by NBO analysis. The Polymer Stability Slope for pentameric chain (PSS 5 , new parameter which is proposed in this paper) of the coordination polymers of 1, 2 and 4 were calculated to investigate the variation of energy level during the growing the polymeric chain in the solid phase.

show abstract

Section: Crystal Network Interactionsmentioning

confidence: 99%

Treatment of cadmium(II) and zinc(II) with N2-donor linkages in presence of β-diketone ligand; supported by structural, spectral, theoretical and docking studies

Marandi

Moeini

Alizadeh

et al. 2018

Inorganica Chimica Acta

Self Cite

View full text Add to dashboard Cite

show abstract

“…In addition to the hydrogen bonds, the crystal networks of the compounds (1, 3) are further stabilized by inter and intra molecular p-p stacking interactions (Table 5) between aromatic rings 71,72 (Fig. 2 and 7).…”

Section: Description Of the Crystal Structuresmentioning

confidence: 99%

Theoretical and experimental investigation of anticancer activities of an acyclic and symmetrical compartmental Schiff base ligand and its Co(ii), Cu(ii) and Zn(ii) complexes

et al. 2018

Self Cite

View full text Add to dashboard Cite

show abstract

“…2). In addition to these hydrogen bonds, the packing features π-π stacking interactions [23,24] between pyrimidine rings (Fig. 2).…”

Section: Crystal and Molecular Structure Of [Cd(μ-apph)br] 2 (1)mentioning

confidence: 99%

A binuclear Cd(II) complex containing bridging pyrimidine-based ligands

Hosseini

Mardani

Moeini

et al. 2020

Zeitschrift Für Naturforschung B

Self Cite

View full text Add to dashboard Cite

In this work, a pyrimidine-based ligand, N′-(amino(pyrimidin-2-yl)methylene)pyrimidine-2-carbohydrazonamide hydrate (APPH · H2O), and its binuclear complex of cadmium, [Cd(μ-APPH)Br]2, 1, were prepared and identified by elemental analysis, FT-IR, 1H NMR spectroscopy as well as single-crystal X-ray diffraction. X-ray structure analysis of 1 revealed octahedrally coordinated cadmium centers with a CdN4Br2 environment containing two bridging APPH ligands; each APPH ligand acts as an N4-donor (N2-donor toward each cadmium atom) and forms two five-membered chelate rings that are approximately perpendicular to each other. In the network of 1, the N–H · · · Br hydrogen bonds form motifs such as ${\rm{R}}_{\rm{2}}^{\rm{2}}(12,{\rm{ }}14),{\rm{ R}}_{\rm{6}}^{\rm{6}}(24,{\rm{ }}26,{\rm{ }} \ldots ,{\rm{ }}46).$ The crystal network is further stabilized by π-π stacking interactions between pyrimidine rings. The optimized structures of the ligand and complex were investigated along with their charge distribution patterns by density functional theory and natural bond orbital analysis, respectively.

show abstract

Structural, spectral and theoretical aspects in the coordination of a triazine-based ligand toward lead(II) with a holodirected environment

Cited by 36 publications

References 51 publications

Treatment of cadmium(II) and zinc(II) with N2-donor linkages in presence of β-diketone ligand; supported by structural, spectral, theoretical and docking studies

Treatment of cadmium(II) and zinc(II) with N2-donor linkages in presence of β-diketone ligand; supported by structural, spectral, theoretical and docking studies

Theoretical and experimental investigation of anticancer activities of an acyclic and symmetrical compartmental Schiff base ligand and its Co(ii), Cu(ii) and Zn(ii) complexes

A binuclear Cd(II) complex containing bridging pyrimidine-based ligands

Contact Info

Product

Resources

About