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.

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 Catalytic investigation of Pd(II) complexes over Heck-Mizoroki reaction: Tailored synthesis, characterization and density functional theory

2020 ◽  
pp. 75-75
Author(s):  
Satyendra Shukla ◽  
Pratiksha Gaur ◽  
Sanjay Bagri ◽  
Ripul Mehrotra ◽  
Bhaskar Chaurasia
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electronic Spectroscopy ◽  
Molar Conductance ◽  
Basis Set ◽  
Chemical Parameters ◽  
Schiff Base Ligands ◽  
Functional Theory ◽  
Catalytic Potential ◽  
Ft Ir

Tailored reaction of Schiff base ligands with palladium(II) chloride and imidazole afford three complexes of formula [Pd(II)(L)(imdz)2]Cl; where L = 2-((E)-(p-lylimino)methyl)-6-methoxyphenol (complex 1); 2-methoxy-6- -((E)-(phenylimine)methyl)phenol (complex 2); and 2-((E)-(4-chlorophenyl-imino)methyl)-6-methoxyphenol (complex 3). Compounds were characterized with elemental analysis, molar conductance, electronic spectroscopy, ESI-MS, FT-IR, TGA, 1H-NMR and 13C-NMR. Molecular structure and different quan-tum chemical parameters were calculated using the B3LYP basis set of density functional theory with the standard 6-311+G (d, 2p) level. The catalytic potential of 1-3 was examined over Heck-Mizoroki reaction and found in order of 1 > 2 > 3.

scholarly journals Experimental and theoretical study of a novel naphthoquinone Schiff base

2018 ◽  
Vol 16 (1) ◽  
pp. 1115-1121
Author(s):  
Güvenç Görgülü
Keyword(s):  
Density Functional Theory ◽  
Schiff Base ◽  
Density Functional ◽  
Active Agent ◽  
Theoretical Data ◽  
Basis Set ◽  
Magnetic Data ◽  
Functional Theory ◽  
Ft Ir ◽  
C Nmr

AbstractA novel Schiff base was synthesized and characterized by spectroscopic and theoretical methods. A potentially active agent 4-(2-hydroxy-5-methylphenylimino)naphthalen-1(4H)-one (PINQ) was designed and synthesized. The synthesis was carried out by a condensation reaction of 1-4-naphthoquinone and 2-amino-4-methyl phenol. The spectral and structural properties of the PINQ molecule were investigated by elemental analysis, 1H- and 13C-NMR, FT-IR and Uv-vis spectroscopies. The energetic, atomic, electronic, molecular, vibrational and magnetic data were theoretically obtained using density functional theory (DFT) at B3LYP level with 6-311++G(d,p) basis set. Chemical shifts were calculated using gauge-invariant atomic orbital (GIAO) method. UV-vis spectrum for the title compound was also obtained by time-dependent density functional theory (TD-DFT). The theoretical and experimental results were compared and interpreted. The theoretical data obtained from 1H- and 13C-NMR, FT-IR and Uv-vis spectroscopies were quite compatible with experimental ones.

scholarly journals Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102.

2016 ◽  
Vol 13 (2) ◽  
pp. 143-152
Author(s):  
Baghdad Science Journal
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Potential ◽  
Energy Gap ◽  
Spectral Characteristics ◽  
Functional Model ◽  
Electronic States ◽  
Basis Set ◽  
Uv Spectrum ◽  
Functional Theory

The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and TDDFT excitationenergies.

Catalytic activity of 2-phenyl pyridine palladacycle and its structural studies using DFT calculations

2021 ◽  
Vol 25 (9) ◽  
pp. 22-28
Author(s):  
Shashi Bairagi Atla
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Density Functional ◽  
Structural Parameters ◽  
Material Balance ◽  
Basis Set ◽  
Basis Sets ◽  
Reaction Parameters ◽  
Functional Theory ◽  
X Ray

2-phenyl pyridine palladacycle [Pd (κ2 -N, C-C11H8N) (O3SC7H7)-{P (C6H5)3}] (1) was tested for the catalytic activity in the vinylation of 3-Bromo-benzophenone to give 3-Vinyl benzophenone, a precursor for the synthesis of Ketoprofen an anti-inflammatory drug. The effect of various reaction parameters such as temperature, palladacycle loading, ethylene pressure and material balance for the vinylation reaction was studied. The palladacyle (1) exhibited excellent catalytic activity with a TOF of 4842 h-1 in the vinylation reaction. The structural properties of palladacycle (1) were studied by employing the B3LYP density functional theory with SDD and 6-311++G (d, p) basis sets at the Gaussian 09 package of programs. The computed density functional theory (DFT) structural parameters (bond lengths and bond angles) of the optimized geometry using the B3LYP/6-311G basis set were found to compare favourably with those of the X-ray crystal structure.

POST HARTREE–FOCK AND DENSITY FUNCTIONAL THEORY STUDIES ON (BN)n=1–10 CLUSTERS

2005 ◽  
Vol 04 (03) ◽  
pp. 377-388 ◽  
Author(s):  
V. NIRMALA ◽  
P. KOLANDAIVEL
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Structural Parameters ◽  
Nbo Analysis ◽  
Simple Expression ◽  
Binding Energies ◽  
Basis Set ◽  
Functional Theory ◽  
Basis Set Superposition Error ◽  
Hartree Fock

Density functional theory and Møller–Plesset perturbation theory methods have been used to study the ring clusters of ( BN )n=1–10 employing 6-311++G** basis set. The binding energies have been corrected for the basis set superposition error (BSSE). Static polarizability of these ring clusters has been investigated. A simple expression for the size dependence of polarizability has been invoked, so that the same relation can be useful for predicting the polarizability of larger clusters. The topological properties were analyzed employing the Bader's atoms in molecules theory. A good correlation between the structural parameters and the properties of electron density is found. Localization and delocalization indices were also used for the analysis of molecular electronic structure by an electron pair perspective. The contribution of stereo electronic interactions to the molecular properties as a function of ring size is analyzed based on the natural bond orbital (NBO) analysis.

scholarly journals Investigation into the Molecular Properties of 3-(4-Hydroxyphenyl) Prop-2-en-1-one 4-Phenyl Schiff Base and Some of Its Derivatives-DFT and Molecular Docking Studies

2021 ◽  
Vol 9 (1) ◽  
pp. 4-11
Keyword(s):  
Density Functional Theory ◽  
Staphylococcus Aureus ◽  
Hydrogen Bond ◽  
Schiff Base ◽  
Molecular Orbital ◽  
Density Functional ◽  
Molecular Properties ◽  
Basis Set ◽  
Binding Affinities ◽  
Functional Theory

The structure-property relationship is important in understanding molecular behaviors and their best-fit areas of applications. 3-(4-hydroxyphenyl) prop-2-en-1-one 4-phenyl Schiff base and some of its derivatives were optimized via the density functional theory with Becke three Lee Yang Parr correlation and 6-31G* basis set. The molecular properties calculated were the energies of the frontier molecular orbitals [highest occupied molecular orbital (EHOMO), lowest unoccupied molecular orbital (ELUMO), energy bandgap (Eg), chemical hardness (η), softness (S) and hyperpolarizabilities (β)]. The electronic transitions were calculated with the time-dependent density functional theory methods, the absorption maxima (λabs), vertical transition energies (ΔEge), oscillator strengths (f) and molecular orbital (MO) components with their percentage contributions were obtained. The anti-microbial efficacy of the molecules was tested against Staphylococcus aureus aminopeptidase S (AmpS) active site to predict the binding affinities. ADMEtox parameters of all the molecules were also investigated. Eg values ranged from 3.13 to 3.95 eV, β values ranged from 1.45 to 5.81×10-30 esu, and their binding affinities ranged from -4.57 to -6.12 kcal/mol, all were more than that of standard drug, streptomycin (-4.31 kcal/mol). The number of hydrogen bond donors and hydrogen bond acceptors were ranged from 1 to 2 and 3.75 to 5.25, respectively. Variations observed from the calculated molecular properties are the result of varying substituent groups. The molecules can be used as nonlinear optical (NLO) materials and also showed potential for being effective against Staphylococcus aureus.

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