scholarly journals DFT Calculations and Molecular Docking Studies on a Chromene Derivative

2021 ◽  
Vol 2021 ◽  
pp. 1-17
Author(s):  
Najet Aouled Dlala ◽  
Younes Bouazizi ◽  
Houcine Ghalla ◽  
Naceur Hamdi
Keyword(s):  
Dft Calculations ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Chemical Shifts ◽  
Molecular Geometry ◽  
Docking Studies ◽  
Fukui Functions ◽  
Td Dft ◽  
Molecular Electrostatic Potential Surface ◽  
Reduced Density

Chromenes and their derivatives have been considered as an important class of oxygen-containing heterocycles. There has been an increasing interest in the study of chromenes due to their biological activity. Herein, the structural, electronic, and vibrational properties of a chromene derivative, entitled 2‐amino‐5‐oxo‐4‐phenyl‐4,5‐dihydropyrano[3,2‐c]chromene‐3‐carbonitrile and abbreviated as Chrom-D, have been reported. The FT-IR, UV-vis, and 1H-NMR and 13C-NMR chemical shifts’ measurements were recorded. The molecular geometry and the vibrational frequencies are computed in the frame of density functional theory at the B3LYP/6-311++G(d,p) level of theory. The noncovalent interactions in the crystal lattice which are responsible to the 3D crystal structure of Chrom-D are investigated based on Hirshfeld surfaces and topological reduced density gradient (RDG) analysis. Molecular electrostatic potential surface, Mulliken charges, and Fukui functions are computed in order to find out the electrophilic and nucleophilic sites. The electronic properties of the title compound have been studied based on the TD-DFT calculations. Finally, Chrom-D has been evaluated as a multifunctional agent against Alzheimer’s disease (AD).

Quantum Computational, Spectroscopic and Molecular Docking Studies on N-(4-Hydroxyphenyl)picolinamide

2021 ◽  
Vol 6 (3) ◽  
pp. 186-203
Author(s):  
Meenakshi Singh ◽  
Mukesh Kumar ◽  
Neha Singh ◽  
Shikha Sharma ◽  
Neha Agarwal ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Electrostatic Potential ◽  
Density Functional ◽  
Molecular Geometry ◽  
Energy Difference ◽  
Docking Studies ◽  
Basis Set ◽  
Fukui Functions ◽  
Homo And Lumo ◽  
Gibb’S Free Energy

In this work, the quantum computations of newly synthesized N-(4-hydroxyphenyl)picolinamide (4-HPP) is focused. Density functional theory (DFT) was used to perform the quantum calculations. The optimized molecular geometry was obtained using the B3LYP and MP2 methods employing 6-311++G(d,p) basis set, which served as the foundation for all subsequent calculations. The experimental data was compared with the calculated vibrational frequencies and NMR spectra. With the use of the molecular electrostatic potential surface (MEP) and the Fukui functions, the charge distribution, reactive regions and electrostatic potential were displayed. The chemical activity of the 4-HPP was evaluated by the energy difference between HOMO and LUMO. For better understanding of the intermolecular charge transfer (ICT), natural bond order analysis (NBO) was used. At various temperatures, thermodynamic parameters such as Gibb’s free energy, enthalpy and entropy were determined. The electrophilicity index was used to portray the molecule’s bioactivity and molecular docking was used to show the interaction between the ligand and the protein. The nature of the molecule was determined by drug similarity when expecting its application for medical purposes.

scholarly journals Structure determination, vibrational bands and chemical shift assignments of 3-(4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)-2-(o-tolyl)thiazolidin-4-one: A combined experimental and quantum chemical density-functional theory studies

2019 ◽  
Vol 38 (2) ◽  
pp. 183
Author(s):  
Fatih Şen
Keyword(s):  
Dft Calculations ◽  
Density Functional ◽  
Chemical Shifts ◽  
Molecular Geometry ◽  
Molecular Structures ◽  
Structural Bond ◽  
X Ray ◽  
X Ray Crystallography ◽  
13C Nuclear Magnetic Resonance ◽  
Experimental Findings

This paper report is an analysis of the title compound by means of X-ray crystallography, FT-IR, NMR and DFT calculations, in the context of structural and spectral characterization. The crystal and molecular structures of the compound were determined by single-crystal X-ray diffraction (SCXRD). Fourier Transform Infrared (FTIR) spectrum was recorded in the range from 400 cm–1 to 4000 cm–1. The 1H and 13C nuclear magnetic resonance (NMR) spectra were also recorded. DFT calculations were employed to support X-ray molecular geometry and calculate IR and NMR (1H and 13C) spectral bands. The structural (bond lengths, bond angles, torsion angles) and spectral (vibrational modes and chemical shifts) parameters obtained from DFT levels (B3LYP/6-31G(d,p) and B3LYP/6-31G+(d,p)) were compared with experimental findings, and an excellent harmony between the two data was ascertained.

Highly Charge Transport Thermally Activated Delayed Fluorescence Host Materials Based on Benzimidazole-Acridine Derivatives

2020 ◽  
Vol 20 (8) ◽  
pp. 5070-5074
Author(s):  
Ja Min Lee ◽  
Sae Won Lee ◽  
Young Sik Kim
Keyword(s):  
Dft Calculations ◽  
Charge Transport ◽  
Density Functional ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Host Molecules ◽  
Acridine Derivatives ◽  
Host Materials ◽  
Td Dft

We designed novel thermally activated delayed fluorescence (TADF) host molecules for blue electrophosphorescence by combining the electron acceptor benzimidazole (BI) unit and the electron donor acridine derivatives into a single molecular unit based on density functional theory (DFT). We obtained the energies of the first singlet (S1) and the first triplet (T1) excited states of the TADF materials by performing DFT and time-dependent DFT (TD-DFT) calculations to the ground state using dependence on charge transfer amounts for the optimal Hartree-Fock percentage in the exchange-correlation of TD-DFT. Using DFT and TD-DFT calculations, the large separation between the HOMO and LUMO caused a small difference in energy (ΔEST) between the S1 and T1 states. The host molecules retained high triplet energy and showed great potential for use in blue phosphorescent organic light-emitting diodes. The results showed that these molecules are promising TADF host materials because they have a low barrier to hole and electron injection, balanced charge transport for both holes and electrons, and a small ΔEST.

scholarly journals Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

2016 ◽  
Vol 34 (4) ◽  
pp. 886-904 ◽  
Author(s):  
Meryem Evecen ◽  
Hasan Tanak
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electronic Absorption Spectra ◽  
Chemical Shifts ◽  
Density Functional Theory Calculations ◽  
Molecular Geometry ◽  
Basis Set ◽  
Functional Theory ◽  
Hartree Fock ◽  
Chemical Studies

AbstractIn this paper, the molecular geometry, vibrational frequencies and chemical shifts of (6-Methoxy-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithioate in the ground state have been calculated using the Hartree-Fock and density functional methods with the 6-311++G(d,p) basis set. To investigate the nonlinear optical properties of the title compound, the polarizability and the first hyperpolarizability were calculated. The conformational properties of the molecule have been determined by analyzing molecular energy properties. Using the time dependent density functional theory, electronic absorption spectra have been calculated. Frontier molecular orbitals, natural bond orbitals, natural atomic charges and thermodynamical parameters were also investigated by using the density functional theory calculations.

Experimental and theoretical investigations of selenium nuclear magnetic shielding tensors in Se–N heterocycles

2009 ◽  
Vol 87 (10) ◽  
pp. 1546-1564 ◽  
Author(s):  
Andre Sutrisno ◽  
Andy Y.H. Lo ◽  
Joel A. Tang ◽  
Jason L. Dutton ◽  
Gregg J. Farrar ◽  
...  
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
Density Functional ◽  
Molecular Geometry ◽  
Molecular Structures ◽  
Magnetic Shielding ◽  
First Principles Calculations ◽  
Theoretical Investigations ◽  
Intermolecular Contacts ◽  
Nuclear Magnetic

A preliminary study involving solid-state 77Se NMR spectroscopy and first principles calculations of 77Se NMR parameters in Se–N heterocycles is reported. 77Se CP/MAS NMR spectra of the ring systems reveal expansive selenium chemical shift (CS) tensors, which are extremely sensitive to molecular geometry, symmetry, ligand substitution, and intermolecular contacts. For systems with known crystal structures, hybrid density functional theory (DFT) calculations of selenium nuclear magnetic shielding (NMS) tensors were carried out, and tensor orientations in the molecular frames examined. Additional DFT calculations of selenium NMS tensors are presented, along with a detailed analysis of pairs of occupied and virtual molecular orbitals that give rise to the Se NMS tensors. A new naturalized local molecular orbital (NLMO) analysis under the same DFT framework is also discussed. Collectively, the NMR data and first principles calculations provide understanding of the influences of electronic structure, bonding, and intermolecular interactions on the selenium NMS tensors, allowing for (i) prediction of unknown molecular structures and (ii) insight into the positions of the stereochemically active selenium lone pairs.

scholarly journals Crystal structure, spectral characterization, molecular modeling studies and structural effects of the proton transfer process for (E)-5-methoxy-2-[(3,4-dimethylphenylimino) methyl]phenol

2017 ◽  
Vol 36 (2) ◽  
pp. 265
Author(s):  
Basak Kosar Kirca ◽  
Gonca Ozdemir Tarı ◽  
Cıgdem Albayrak Kastas ◽  
Mustafa Odabasoglu ◽  
Orhan Buyukgungor
Keyword(s):  
Proton Transfer ◽  
Dft Calculations ◽  
Density Functional ◽  
Tautomeric Form ◽  
Bond Distance ◽  
Molecular Geometry ◽  
Spectroscopic Properties ◽  
Intramolecular Proton Transfer ◽  
X Ray ◽  
Pes Scan

The main purpose of this study is to characterize a new organic material, (E)-5-methoxy-2-[(3,4-dimethylphenylimino)methyl]phenol, which was synthesized and grown as a single crystal. The molecular structure and spectroscopic properties of the ortho-hydroxy Schiff base compound were determined by X-ray diffraction analysis, Fourier-transform infrared (FT-IR), ultraviolet-visible (UV-Vis) and nuclear magnetic resonance (NMR) spectroscopy techniques, experimentally and computationally with density functional theory (DFT) calculations. X-ray and UV-Vis studies show that the compound exists in an OH tautomeric form in the solid and solvent media. The gas phase geometry optimizations of two possible forms of the title compound, resulting from the prototropic tautomerism, were obtained using DFT calculations at the B3LYP/6-311G+(d,p) level of theory. A relaxed potential energy surface (PES) scan was performed based on the optimized geometry of the OH tautomeric form by varying the redundant internal coordinate, the O-H bond distance. According to the PES scan process, the molecular geometry is strongly affected by the intramolecular proton transfer. The calculated first hyperpolarizability indicates that the compound could be a good material for non-linear optical applications. 

scholarly journals Association of aescin with β- and γ-cyclodextrins studied by DFT calculations and spectroscopic methods

2017 ◽  
Vol 8 ◽  
pp. 348-357 ◽  
Author(s):  
Ana I Ramos ◽  
Pedro D Vaz ◽  
Susana S Braga ◽  
Artur M S Silva
Keyword(s):  
Experimental Data ◽  
Dft Calculations ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Chemical Shifts ◽  
Variation Method ◽  
Affinity Constant ◽  
Technical Solution ◽  
H Nmr ◽  
Natural Mixture

Background: Aescin, a natural mixture of saponins occurring in Aesculus hippocastanum, exhibits important flebotonic properties, being used in the treatment of chronic venous insufficiency in legs. The inclusion of aescin into cyclodextrins (CDs) is a technical solution for its incorporation into the textile of stockings, but details of the physicochemistry of these host–guest systems are lacking. This work investigates the inclusion of aescin into the cavities of two native cyclodextrins, β-CD and γ-CD. Results: The continuous variation method applied to aqueous-phase 1H nuclear magnetic resonance (1H NMR) has demonstrated that the preferred CD/aescin inclusion stoichiometries are 2:1 with β-CD and 1:1 with γ-CD. The affinity constant calculated for γ-CD·aescin was 894 M−1, while for 2β-CD·aescin it was estimated to be 715 M−1. Density functional theory (DFT) calculations on the interaction of aescin Ib with CDs show that an inclusion can indeed occur and it is further demonstrated that the wider cavity of γ-CD is more adequate to accommodate this large guest. ROESY spectroscopy is consistent with the formation of a complex in which the triterpenic moiety of aescin is included into the cavity of γ-CD. The higher stability of this geometry was confirmed by DFT. Furthermore, DFT calculations were applied to determine the chemical shifts of the protons H3 and H5 of the CDs in the optimised structures of the inclusion complexes. The calculated values are very similar to the experimental data, validating the approach made in this study by NMR. Conclusion: The combination of experimental data from aqueous-state NMR measurements and theoretical calculations has demonstrated that γ-CD is the most suitable host for aescin, although the inclusion also occurs with β-CD. The geometry of the γ-CD·aescin complex is characterised by the inclusion of the triterpene segment of aescin into the host cavity.

scholarly journals DFT/TD-DFT Framework of Mixed-Metal Complexes with Symmetrical and Unsymmetrical Bridging Ligands—Step-By-Step Investigations: Mononuclear, Dinuclear Homometallic, and Heterometallic for Optoelectronic Applications

Materials ◽  
2021 ◽  
Vol 14 (24) ◽  
pp. 7783
Author(s):  
Dawid Zych
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Metal Complexes ◽  
Density Functional ◽  
Physical Parameters ◽  
Bridging Ligands ◽  
Functional Theory ◽  
Mixed Metal ◽  
Td Dft ◽  
Mixed Metal Complexes

Recently, mono- and dinuclear complexes have been in the interest of scientists due to their potential application in optoelectronics. Herein, progressive theoretical investigations starting from mononuclear followed by homo- and heterometallic dinuclear osmium and/or ruthenium complexes with NCN-cyclometalating bridging ligands substituted by one or two kinds of heteroaryl groups (pyrazol-1-yl and 4-(2,2-dimethylpropyloxy)pyrid-2-yl) providing the short/long axial symmetry or asymmetry are presented. Step-by-step information about the particular part that built the mixed-metal complexes is crucial to understanding their behavior and checking the necessity of their eventual studies. Evaluation by using density functional theory (DFT) calculations allowed gaining information about the frontier orbitals, energy gaps, and physical parameters of complexes and their oxidized forms. Through time-dependent density functional theory (TD-DFT), calculations showed the optical properties, with a particular emphasis on the nature of low-energy bands. The presented results are a clear indication for other scientists in the field of chemistry and materials science.

scholarly journals Synthesis, DFT calculations, photophysical, photochemical properties of peripherally metallophthalocyanines bearing (2-(benzo[d] [1,3] dioxol-5-ylmethoxy) phenoxy) substituents

2021 ◽  
Author(s):  
Derya Güngördü Solğun ◽  
Ümit Yıldıko ◽  
Mehmet Salih Ağırtaş
Keyword(s):  
Dft Calculations ◽  
Density Functional ◽  
Fluorescence Emission ◽  
Docking Studies ◽  
Lumo Energy ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Homo Lumo ◽  
Electronic Surface ◽  
Absorption Measurements

Abstract 4-(2-(benzo[d] [1, 3] dioxol-5-ylmethoxy) phenoxy) phthalonitrile was first prepared as a starting material. Then, this new phthalonitrile derivative was reacted with Zn and Co salts to obtain new phthalocyanine complexes. Phthalocyanine complexes were evaluated by fluorescence emission, extinction, and absorption measurements. Aggregation studies show the compliance with the lambert-beer law in the concentration range studied for peripheral phthalocyanine compounds. The density functional theory (DFT) calculations of the metallophthalocyanines compounds were performed using B3LYP / 6-31G in Zn-Pc and B3LYP / LanL2DZ in Co-Pc to derive structural optimization, HOMO-LUMO energy parameters, and NLO properties. The calculated values of M-Pcs with different center atoms were obtained close to each other. Molecular electronic surface (MEP) maps of the studied compounds are mapped and discussed. The HOMO-LUMO energy gaps of our compounds studied are around 2.1 eV. The docking studies were performed with the phthalonitrile.

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