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 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.

Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

2019 ◽  
Author(s):  
Kamal Batra ◽  
Stefan Zahn ◽  
Thomas Heine
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Absolute Error ◽  
Time Dependent ◽  
Basis Set ◽  
Basis Sets ◽  
Functional Theory ◽  
Framework Materials ◽  
Dependent Density

<p>We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as biological systems or molecular framework materials, albeit performing with high accuracy for the Q-bands, we compare the results given by various computational protocols, including basis sets, density-functionals (including gradient corrected local functionals, hybrids, double hybrids and range-separated functionals), and various variants of time-dependent density-functional theory, including the simplified Tamm-Dancoff approximation. An excellent choice for these calculations is the range-separated functional CAM-B3LYP in combination with the simplified Tamm-Dancoff approximation and a basis set of double-ζ quality def2-SVP (mean absolute error [MAE] of ~0.05 eV). This is not surpassed by more expensive approaches, not even by double hybrid functionals, and solely systematic excitation energy scaling slightly improves the results (MAE ~0.04 eV). </p>

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

Dissociation of dinitrogen on iron clusters: A detailed study of the Fe16 + N2 case.

2020 ◽  
Author(s):  
Bole Chen ◽  
Gennady L. Gutsev ◽  
Weiguo Sun ◽  
Xiao-Yu Kuang ◽  
Cheng Lu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Basis Set ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Iron Clusters ◽  
Generalized Gradient Approximation

The coalescence of two Fe8N as well as the structure of the Fe16N2 cluster were studied using density functional theory with the generalized gradient approximation and a basis set of...

scholarly journals Density Functional Theory and Molecular Docking Investigations of the Chemical and Antibacterial Activities for 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3631
Author(s):  
Ahmed M. Deghady ◽  
Rageh K. Hussein ◽  
Abdulrahman G. Alhamzani ◽  
Abeer Mera
Keyword(s):  
Density Functional Theory ◽  
Antibacterial Activity ◽  
Molecular Docking ◽  
Carbonyl Group ◽  
Active Sites ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Basis Set ◽  
Molecular Docking Study ◽  
Functional Theory

The present investigation informs a descriptive study of 1-(4-Hydroxyphenyl) -3-phenylprop-2-en-1-one compound, by using density functional theory at B3LYP method with 6-311G** basis set. The oxygen atoms and π-system revealed a high chemical reactivity for the title compound as electron donor spots and active sites for an electrophilic attack. Quantum chemical parameters such as hardness (η), softness (S), electronegativity (χ), and electrophilicity (ω) were yielded as descriptors for the molecule’s chemical behavior. The optimized molecular structure was obtained, and the experimental data were matched with geometrical analysis values describing the molecule’s stable structure. The computed FT-IR and Raman vibrational frequencies were in good agreement with those observed experimentally. In a molecular docking study, the inhibitory potential of the studied molecule was evaluated against the penicillin-binding proteins of Staphylococcus aureus bacteria. The carbonyl group in the molecule was shown to play a significant role in antibacterial activity, four bonds were formed by the carbonyl group with the key protein of the bacteria (three favorable hydrogen bonds plus one van der Waals bond) out of six interactions. The strong antibacterial activity was also indicated by the calculated high binding energy (−7.40 kcal/mol).

THE H2NO POTENTIAL ENERGY SURFACE EXPLORED WITH HIGH LEVEL AB INITIO AND DENSITY FUNCTIONAL THEORY METHODS

2007 ◽  
Vol 06 (03) ◽  
pp. 549-562
Author(s):  
ABRAHAM F. JALBOUT
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional ◽  
Energy Surface ◽  
Hybrid Methods ◽  
Transition States ◽  
Basis Set ◽  
Functional Theory ◽  
High Level

The transition states for the H 2 NO decomposition and rearrangements mechanisms have been explored by the CBS-Q method or by density functional theory. Six transition states were located on the potential energy surface, which were explored with the Quadratic Complete Basis Set (CBS-Q) and Becke's one-parameter density functional hybrid methods. Interesting deviations between the CBS-Q results and the B1LYP density functional theory lead us to believe that further study into this system is necessary. In the efforts to further assess the stabilities of the transition states, bond order calculations were performed to measure the strength of the bonds in the transition state.

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