Structural and spectroscopic properties and density functional theory (DFT) calculations of a linearly bridged zinc(II) l-tyrosinato complex

Wojciechowska, Agnieszka; Janczak, Jan; Zierkiewicz, Wiktor; Dylong, Agnieszka; Matczak-Jon, Ewa

doi:10.1016/j.poly.2014.08.066

Cited by 8 publications

(2 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Analogous results were obtained for [Zn(L-Tyr) 2 (m-4,4 0 -bpy) 2 ] complex, suggesting that the additional p/p stabilization interaction between L-tyrosine and 4,4 0 -bpy rings was responsible for the differences in DE values. 27 Therefore, in the case of [Cu(L-Arg) 2 (m-4,4 0 -bpy)] 2+ complex, one can perhaps suppose that, the additional NH/p stabilizing interactions between L-arginine ligands and 4,4 0 -bpy rings are responsible for different values of DE. The complexes stabilized by the NH/p interactions between alanine and benzene ring have been reported.…”

Section: Computational Studies (Dft)mentioning

confidence: 99%

Metal–organic framework in an l-arginine copper(ii) ion polymer: structure, properties, theoretical studies and microbiological activity

et al. 2015

Self Cite

View full text Add to dashboard Cite

show abstract

Section: Computational Studies (Dft)mentioning

confidence: 99%

Metal–organic framework in an l-arginine copper(ii) ion polymer: structure, properties, theoretical studies and microbiological activity

et al. 2015

Self Cite

View full text Add to dashboard Cite

show abstract

“…Although new developments in synthesis and applications have been reported, the spectroscopic properties of such compounds were not extensively studied [32,33].…”

Section: Introductionmentioning

confidence: 99%

Spectrometric measurements and DFT studies on new complex of copper (II) with 2-((E)-9-ethyl-3-(2-(6-(4-methylpyridin-2-yl)pyridin-3-yl)vinyl)-9H-carbazole

Zhang

Zhao

et al. 2016

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

View full text Add to dashboard Cite

The molecular structure of a new complex of copper (II) with (E)-9-ethyl-3-(2-(6-(4-methylpyridin-2-yl)pyridin-3-yl)vinyl)-9H-carbazole ([Cu2(emppc)2Cl2]Cl2) was optimized with B3LYP/LanL2DZ, PBE1PBE/LanL2DZ and M062X/LanL2DZ theoretical level. The ligand, (E)-9-ethyl-3-(2-(6-(4-methylpyridin-2-yl)pyridin-3-yl)vinyl)-9H-carbazole (emppc), binds to Cu(II) ions with a bi-dentate mode, two Cl(-) serve as bridging ligand, each Cu(II) ion has a highly distorted tetrahedron coordination geometry. With M062X/LanL2DZ theoretical level, the calculated interaction energies of Cu(II) with coordination atoms N are between 183.3-200.0kJmol(-1) for α spin and 319.4-324.9kJmol(-1) for β spin, and interaction energies of Cu(II) with coordination atoms Cl atom are 248.0-252.4kJmol(-1) for α spin and 332.6-333.6kJmol(-1) for β spin. The experimental Fourier transform infrared spectrum was assigned. The calculated IR based on B3LYP/LanL2DZ, PBE1PBE/LanL2DZ and M062X/LanL2DZ methods were performed and compared with experimental results. The UV-Vis experimental spectra of [Cu2(emppc)2Cl2]Cl2 was measured in methanol solution. The calculated electronic spectrum was performed with TD/M062X and PCM-TD/M062X methods with LanL2DZ basis set. The nature bond orbital analysis and temperature dependence of the thermodynamic properties were calculated with the same methods.

show abstract

Spectroscopic and DFT studies of zinc(II) complexes of diamines and thiocyanate; crystal structure of (cis-1,2-diaminocyclohexane)bis(thiocyanato-κN)zinc(II)

Akhtar

Alotaibi

Alharthi

et al. 2017

Journal of Molecular Structure

View full text Add to dashboard Cite

Structural and spectroscopic properties and density functional theory (DFT) calculations of a linearly bridged zinc(II) l-tyrosinato complex

Cited by 8 publications

References 50 publications

Metal–organic framework in an l-arginine copper(ii) ion polymer: structure, properties, theoretical studies and microbiological activity

Metal–organic framework in an l-arginine copper(ii) ion polymer: structure, properties, theoretical studies and microbiological activity

Spectrometric measurements and DFT studies on new complex of copper (II) with 2-((E)-9-ethyl-3-(2-(6-(4-methylpyridin-2-yl)pyridin-3-yl)vinyl)-9H-carbazole

Spectroscopic and DFT studies of zinc(II) complexes of diamines and thiocyanate; crystal structure of (cis-1,2-diaminocyclohexane)bis(thiocyanato-κN)zinc(II)

Contact Info

Product

Resources

About