Syntheses, crystal structures and density functional theory investigations of copper(ii) complexes bearing tridentate Schiff base ligands derived from 8-aminoquinoline

CrystEngComm ◽  
2015 ◽  
Vol 17 (30) ◽  
pp. 5664-5671 ◽  
Author(s):  
Prasanta Kumar Bhaumik ◽  
Antonio Bauzá ◽  
Michael G. B. Drew ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Density Functional Theory ◽  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Density Functional ◽  
Schiff Base Complexes ◽  
Schiff Base Ligands ◽  
Functional Theory ◽  
Tridentate Schiff Base

Three copper(ii) Schiff base complexes have been synthesized and characterized. Supramolecular assemblies in the solid state are analyzed by DFT calculations.

scholarly journals Substituent Effects in 3,3’ Bipyrazole Derivatives. X-ray Crystal Structures, Molecular Properties and DFT Analysis

2021 ◽  
Vol 68 (3) ◽  
pp. 718-727
Author(s):  
Ibrahim Bouabdallah ◽  
Tarik Harit ◽  
Mahmoud Rahal ◽  
Fouad Malek ◽  
Monique Tillard ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Solid State ◽  
Dft Calculations ◽  
Single Crystal ◽  
Crystal Structures ◽  
Density Functional ◽  
Substituent Effects ◽  
Functional Theory ◽  
X Ray

The single crystal X-ray structure of new 1,1’-bis(2-nitrophenyl)-5,5’-diisopropyl-3,3’-bipyrazole, 1, is triclinic P I–, a = 7.7113(8), b = 12.3926(14), c = 12.9886(12) Å, α = 92.008(8), β = 102.251(8), γ = 99.655(9)°. The structural arrangement is compared to that of 5,5’-diisopropyl-3,3’-bipyrazole, 5, whose single crystal structure is found tetragonal I41/a, a = b = 11.684(1), c = 19.158(1) Å. The comparison is also extended to the structures previously determined for 1,1’-bis(2-nitrophenyl)-5,5’-propyl-3,3’-bipyrazole, 2, 1,1’-bis(4-nitrophenyl)-5,5’-diisopropyl-3,3’-bipyrazole, 3, and 1,1’-bis(benzyl)-5,5’-diisopropyl-3,3’-bipyrazole, 4. Density Functional Theory (DFT) calculations are used to investigate the molecular geometries and to determine the global reactivity parameters. The geometry of isolated molecules and the molecular arrangements in the solid state are analyzed according to the nature of the groups connected to the bipyrazole core.

scholarly journals Design, Spectroscopic Characterization and Theoretical Studies of Organotin(IV) and Organosilicon(IV) Complexes with Schiff Base Ligands Derived from Amino Acids

2020 ◽  
Vol 32 (11) ◽  
pp. 2821-2828
Author(s):  
Sunita Bhanuka ◽  
Sarita Khaturia ◽  
Mamta Chahar ◽  
Har Lal Singh
Keyword(s):  
Density Functional Theory ◽  
Schiff Base ◽  
Density Functional ◽  
Chemical Potential ◽  
Structural Parameters ◽  
Schiff Base Complexes ◽  
Basis Set ◽  
Theoretical Studies ◽  
Schiff Base Ligands ◽  
Functional Theory

A new series of organotin(IV) and organosilicon(IV) complexes were synthesized using the Schiff base ligands [2-((3,4-dimethoxybenzylidene)amino)-3-(1H-indol-3-yl)propanoic acid (L1H) and 2-((3,4-dimethoxybenzylidene)amino)-3-methylbutanoic acid (L2H)]. The synthesized compounds were characterized by IR, NMR (1H and13C), elemental analysis and theoretical studies. The molar conductivity values of the complexes in DMF implied the presence of non-electrolyte species. Spectral data showed that in these complexes the metal atoms are coordinated with the Schiff base ligand acts as a bidentate ON moiety, coordinating to the metal through its carboxylate oxygen and imine nitrogen. The IR spectra of the complexes showed large differences between νasy(COO) and νsy(COO), Δν (νasy(COO)–νsy(COO)) of 260-276 cm–1, indicating monodentate nature of the carboxylate group. Furthermore, the density functional theory (DFT) calculations were executed at the B3LYP/6-31G(d,p)/ LanL2DZ basis set of theory for the optimized geometry of Schiff base complexes. The structural parameters, bond length, bond angles, chemical potential, electronegativity, hardness, softness, global electrophilicity index have been studied theoretically by density functional theory (DFT) to support the experimental results.

scholarly journals Iron(II) complexes of dimethyltriazacyclophane

2018 ◽  
Vol 74 (12) ◽  
pp. 1641-1649
Author(s):  
Wei-Tsung Lee ◽  
Matthias Zeller ◽  
David Upp ◽  
Yuliya Politanska ◽  
Doug Steinman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Dft Calculations ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Coordination Mode ◽  
Functional Theory ◽  
Metal Centers ◽  
Bonding Interaction

Treatment of the ortho-triazacyclophane 1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene [(C6H5)3(NH)(NCH3)2, L1] with Fe[N(SiMe3)2]2 yields the dimeric iron(II) complex bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)bis[(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)iron(II)], [Fe(C20H18N3)4] or Fe2(L1)4 (9). Dissolution of 9 in tetrahydrofuran (THF) results in solvation by two THF ligands and the formation of a simpler monoiron complex, namely bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido-κN 7)bis(tetrahydrofuran-κO)iron(II), [Fe(C20H18N3)2(C4H8O)2] or (L1)2Fe(THF)2 (10). The reaction is reversible and 10 reverts in vacuo to diiron complex 9. In the structures of both 9 and 10, the monoanionic triazacyclophane ligand L1− is observed in only the less-symmetric saddle conformation. No bowl-shaped crown conformers are observed in the solid state, thus preventing chelating κ3-coordination to the metal as had been proposed earlier based on density functional theory (DFT) calculations. Instead, the L1− ligands are bound in either a η2-chelating fashion through the amide and one amine donor (for one of the four ligands of 9), or solely through their amide N atoms in an even simpler monodentate η1-coordination mode. Density functional calculations on dimer 9 revealed nearly full cationic charges on each Fe atom and no bonding interaction between the two metal centers, consistent with the relatively long Fe...Fe distance of 2.912 (1) Å observed in the solid state.

scholarly journals Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory

RSC Advances ◽  
2015 ◽  
Vol 5 (85) ◽  
pp. 69680-69689 ◽  
Author(s):  
Stephan Schönecker ◽  
Xiaoqing Li ◽  
Klaus Koepernik ◽  
Börje Johansson ◽  
Levente Vitos ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Density Functional ◽  
Functional Theory

DFT calculations for 24 transition metals predict eleven metastable allotropes in fcc or bct phase and support a relation between nonequilibrium crystal structures observable in nanostructures and corresponding metastable isostructural bulk phases.

scholarly journals Stabilization of two conformers via intra- or inter-molecular hydrogen bonds in a dinuclear vanadium(v) complex with a pendant Schiff base: theoretical insight

RSC Advances ◽  
2019 ◽  
Vol 9 (60) ◽  
pp. 35165-35175 ◽  
Author(s):  
Snehasish Thakur ◽  
Michael G. B. Drew ◽  
Antonio Franconetti ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Density Functional Theory ◽  
Schiff Base ◽  
Hydrogen Bonds ◽  
Dft Calculations ◽  
Molecular Hydrogen ◽  
Density Functional ◽  
Functional Theory ◽  
Theoretical Insight ◽  
Hydrogen Bonded

Two different hydrogen bonded conformers coexist in a synthesized dinuclear oxovanadium(v) Schiff base. Density functional theory (DFT) calculations were utilized to calculate the energies involved in two different conformers.

Solid State NMR Study and Density Functional Theory (DFT) Calculations of Structure and Dynamics of Poly(p-xylylenes)

2009 ◽  
Vol 113 (16) ◽  
pp. 5464-5472 ◽  
Author(s):  
A. Sroka-Bartnicka ◽  
S. Olejniczak ◽  
W. Ciesielski ◽  
A. Nosal ◽  
H. Szymanowski ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Density Functional ◽  
Functional Theory ◽  
Structure And Dynamics ◽  
Nmr Study
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