Computational study of the chemical reactivity properties of bis (trimethyl tetrathiafulvalenyl) thiophene

The chemical reactivity of four bis (trimethyltetrathiafulvalenyl) thiophene is determined by its potential (electronic) energy (hyper) surface. All the quantum chemical calculations have been carried out using DFT level of theory, B3LYP functional and 6-31G(d,p) as basis set. Molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The local reactivity descriptor such as Fukui function is also performed to determine the reactive sites within the title molecules. The chemometric methods PCA and HCA were employed to find the subset of variables that could correctly classify the compounds according to their reactivity.

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SOLVENT EFFECTS ON THE ELECTRONIC STRUCTURE AND NON-LINEAR OPTICAL PROPERTIES OF PYRENE AND SOME OF ITS DERIVATIVES BASED ON DENSITY FUNCTIONAL THEORY

FUDMA Journal of Sciences ◽

10.33003/fjs-2020-0404-477 ◽

2021 ◽

Vol 4 (4) ◽

pp. 236-251

Author(s):

A. S. Gidado ◽

L. S. Taura ◽

A. Musa

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Energy Gap ◽

Chemical Reactivity ◽

Basis Set ◽

Lumo Energy ◽

Functional Theory ◽

Organic Optoelectronic ◽

Homo Lumo

Pyrene (C16H10) is an organic semiconductor which has wide applications in the field of organic electronics suitable for the development of organic light emitting diodes (OLED) and organic photovoltaic cells (OPV). In this work, Density Functional Theory (DFT) using Becke’s three and Lee Yang Parr (B3LYP) functional with basis set 6-311++G(d, p) implemented in Gaussian 03 package was used to compute total energy, bond parameters, HOMO-LUMO energy gap, electron affinity, ionization potential, chemical reactivity descriptors, dipole moment, isotropic polarizability (α), anisotropy of polarizability ( Δ∝) total first order hyper-polarizability () and second order hyperpolarizability (). The molecules used are pyrene, 1-chloropyrene and 4-chloropyrene in gas phase and in five different solvents: benzene, chloroform, acetone, DMSO and water. The results obtained show that solvents and chlorination actually influenced the properties of the molecules. The isolated pyrene in acetone has the largest value of HOMO-LUMO energy gap of and is a bit closer to a previously reported experimental value of and hence is the most stable. Thus, the pyrene molecule has more kinetic stability and can be described as low reactive molecule. The calculated dipole moments are in the order of 4-chloropyrene (1.7645 D) < 1-chloropyrene (1.9663 D) in gas phase. The anisotropy of polarizability ( for pyrene and its derivatives were found to increase with increasing polarity of the solvents. In a nutshell, the molecules will be promising for organic optoelectronic devices based on their computed properties as reported by this work.

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Molecular Geometry, NLO, MEP, HOMO-LUMO and Mulliken Charges of Substituted Piperidine Phenyl Hydrazines by Using Density Functional Theory

Asian Journal of Chemistry ◽

10.14233/ajchem.2020.22444 ◽

2019 ◽

Vol 32 (2) ◽

pp. 401-407

Author(s):

M. Dinesh Kumar ◽

P. Rajesh ◽

R. Priya Dharsini ◽

M. Ezhil Inban

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chemical Reactivity ◽

Molecular Geometry ◽

Basis Set ◽

Functional Theory ◽

B3lyp Method ◽

Reactivity Descriptor ◽

Homo Lumo ◽

Optimized Geometries

The quantum chemical calculations of organic compounds viz. (E)-1-(2,6-bis(4-chlorophenyl)-3-ethylpiperidine-4-ylidene)-2-phenyl-hydrazine (3ECl), (E)-1-(2,6-bis(4-chlorophenyl)-3-methylpiperidine-4-ylidene)-2-phenylhydrazine (3MCl) and (E)-1-(2,6-bis(4-chloro-phenyl)-3,5-dimethylpiperidine-4-ylidene)-2-phenylhydrazine (3,5-DMCl) have been performed by density functional theory (DFT) using B3LYP method with 6-311G (d,p) basis set. The electronic properties such as Frontier orbital and band gap energies have been calculated using DFT. Global reactivity descriptor has been computed to predict chemical stability and reactivity of the molecule. The chemical reactivity sites of compounds were predicted by mapping molecular electrostatic potential (MEP) surface over optimized geometries and comparing these with MEP map generated over crystal structures. The charge distribution of molecules predict by using Mulliken atomic charges. The non-linear optical property was predicted and interpreted the dipole moment (μ), polarizability (α) and hyperpolarizability (β) by using density functional theory.

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Quantum Mechanical Investigation of Geometrical Structure and Dynamic Behavior of h-BNNT (9,9-5) and h-AlNNT (9,9-5)Single-Walled Nanotubes: NBO Analysis

Letters in Organic Chemistry ◽

10.2174/1570178615666181022152818 ◽

2019 ◽

Vol 16 (9) ◽

pp. 705-717

Author(s):

Mehrnoosh Khaleghian ◽

Fatemeh Azarakhshi

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Structural Parameters ◽

Energy Levels ◽

Nbo Analysis ◽

Electronic Energy ◽

Boron Nitride Nanotubes ◽

Basis Set ◽

B3lyp Method ◽

Mechanical Investigation

In the present research, B45H36N45 Born Nitride (9,9) nanotube (BNNT) and Al45H36N45 Aluminum nitride (9,9) nanotube (AlNNT) have been studied, both having the same length of 5 angstroms. The main reason for choosing boron nitride nanotubes is their interesting properties compared with carbon nanotubes. For example, resistance to oxidation at high temperatures, chemical and thermal stability higher rather than carbon nanotubes and conductivity in these nanotubes, unlike carbon nanotubes, does not depend on the type of nanotube chirality. The method used in this study is the density functional theory (DFT) at Becke3, Lee-Yang-Parr (B3LYP) method and 6-31G* basis set for all the calculations. At first, the samples were simulated and then the optimized structure was obtained using Gaussian 09 software. The structural parameters of each nanotube were determined in 5 layers. Frequency calculations in order to extract the thermodynamic parameters and natural bond orbital (NBO) calculations have been performed to evaluate the electron density and electrostatic environment of different layers, energy levels and related parameters, such as ionization energy and electronic energy, bond gap energy and the share of hybrid orbitals of different layers.

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Electronic Structure of Two New Bis-Schiff Base Ligands using DFT Method

Asian Journal of Applied Chemistry Research ◽

10.9734/ajacr/2021/v10i230231 ◽

2021 ◽

pp. 10-15

Author(s):

Elham Abdalrahem Bin Selim ◽

Mohammed Hadi Al–Douh ◽

Hassan Hadi Abdullah ◽

Dahab Salim Al–Nohey

Keyword(s):

Experimental Data ◽

Biological Activity ◽

Metal Ion ◽

Energy Levels ◽

Dft Method ◽

Ftir Spectra ◽

Schiff Base Ligands ◽

Lumo Energy ◽

Homo Lumo ◽

Good Agreement

Two bis-Schiff Bases 1 and 2 are ligands that can coordinate with manganese metal to form stable complexes and have biological activity. Thermodynamic parameters, HOMO-LUMO energy levels and FTIR spectra of two ligands have been computed using B3LYP/6-311++G(d,p) functional of the DFT calculations. Both ligands are favored thermodynamically, and the ligand 1 has been shown to be more stable than ligand 2. The Polarizability values of two ligands have been investigated. The results refer that ligand 2 interacts earlier than ligand 1 to the metal ion. The FTIR spectra of two ligands have been evaluated. All results show the good agreement between the theoretical and experimental data.

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Dispiroacridine-indacenobisthiophenes positional isomers: Impact of the bridge on the physicochemical properties

Materials Chemistry Frontiers ◽

10.1039/d1qm01393a ◽

2021 ◽

Author(s):

Jean-David Peltier ◽

Benoît Heinrich ◽

Bertrand Donnio ◽

Olzhas A. Ibraikulov ◽

Thomas Heiser ◽

...

Keyword(s):

Phase Transitions ◽

Physicochemical Properties ◽

Physical Properties ◽

Charge Transport ◽

Energy Levels ◽

Molecular Organization ◽

Positional Isomers ◽

Lumo Energy ◽

Positional Isomerism ◽

Homo Lumo

We report the influence of positional isomerism on the electronic (electrochemical HOMO/LUMO energy levels), photophysical and physical properties (molecular organization, crys¬¬tallinity and phase transitions) and charge transport properties of dispiroacridine-in¬da¬ce¬no¬bis¬thio¬phene...

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Fine-Tuning the Luminescence and HOMO–LUMO Energy Levels in Tetranuclear Gold(I) Fluorinated Amidinate Complexes

Inorganic Chemistry ◽

10.1021/ic2010634 ◽

2012 ◽

Vol 51 (4) ◽

pp. 2010-2015 ◽

Cited By ~ 14

Author(s):

Hanan E. Abdou ◽

Ahmed A. Mohamed ◽

José M. López-de-Luzuriaga ◽

Miguel Monge ◽

John P. Fackler

Keyword(s):

Energy Levels ◽

Fine Tuning ◽

Lumo Energy ◽

Homo Lumo

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Fukui Function Analysis and Optical, Electronic, and Vibrational Properties of Tetrahydrofuran and Its Derivatives: A Complete Quantum Chemical Study

Journal of Theoretical Chemistry ◽

10.1155/2015/345234 ◽

2015 ◽

Vol 2015 ◽

pp. 1-11 ◽

Cited By ~ 13

Author(s):

Apoorva Dwivedi ◽

Vikas Baboo ◽

Abhishek Bajpai

Keyword(s):

Molecular Electrostatic Potential ◽

Function Analysis ◽

Quantum Chemical Study ◽

Chemical Study ◽

Basis Set ◽

Potential Surfaces ◽

Vibrational Assignments ◽

Optical And Electronic Properties ◽

Homo Lumo ◽

Complete Quantum

The spectroscopic, optical, and electronic properties of tetrahydrofuran and its derivatives were investigated by FTIR techniques. We have done a comparative study of tetrahydrofuran and its derivatives with B3LYP with 6-311 G (d, p) as the basis set. Here we have done a relative study of their structures, vibrational assignments, and thermal, electronic, and optical properties of ttetrahydrofuran and its derivatives. We have plotted frontier orbital HOMO-LUMO surfaces and molecular electrostatic potential surfaces to explain the reactive nature of tetrahydrofuran and its derivatives.

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Crystal structure, DFT and Hirshfeld surface analysis of 2-amino-4-(2-chlorophenyl)-7-hydroxy-4H-benzo[1,2-b]pyran-3-carbonitrile

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989019013537 ◽

2019 ◽

Vol 75 (11) ◽

pp. 1638-1642

Author(s):

M. Beemarao ◽

S. Silambarasan ◽

A. Jamal Abdul Nasser ◽

M. Purushothaman ◽

K. Ravichandran

Keyword(s):

Surface Analysis ◽

Molecular Electrostatic Potential ◽

Energy Levels ◽

Hirshfeld Surface ◽

Intramolecular Interactions ◽

Hirshfeld Surface Analysis ◽

Maximum Deviation ◽

Potential Surfaces ◽

Compound C ◽

Homo Lumo

The benzopyran ring of the title compound, C16H11ClN2O2, is planar [maximum deviation = 0.079 (2) Å] and is almost perpendicular to the chlorophenyl ring [dihedral angle = 86.85 (6)°]. In the crystal, N—H...O, O—H...N, C—H...O and C—H...Cl hydrogen bonds form inter- and intramolecular interactions. The DFT/B3LYP/6-311G(d,p) method was used to determine the HOMO–LUMO energy levels. The molecular electrostatic potential surfaces were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyse the intermolecular interactions in the molecule.

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Design and Synthesis of the Candesartan Key Intermediate

Revista de Chimie ◽

10.37358/rc.18.12.6767 ◽

2019 ◽

Vol 69 (12) ◽

pp. 3451-3456

Author(s):

Lucia Pintilie ◽

Amalia Stefaniu ◽

Catalina Negut ◽

Constantin Tanase ◽

Miron Teodor Caproiu

Keyword(s):

Molecular Electrostatic Potential ◽

Computational Study ◽

Basis Set ◽

Frontier Molecular Orbitals ◽

Stable Conformer ◽

Energy Diagram ◽

Design And Synthesis ◽

Potential Map ◽

Layer Chromatography ◽

Vibrational Wavenumbers

This paper presents experimental data regarding the synthesis and structural characterization by: 1H-NMR, 13C-NMR, IR spectral analysis, melting point and thin layer chromatography of the candesartan key intermediate: methyl 2-[(tert-butoxycarbonyl)amino]-3-nitrobenzoate. In addition, a computational study of predicted molecular parameters, vibrational wavenumbers, frontier molecular orbitals energy diagram, molecular electrostatic potential map and other electronic distributions maps using restricted hybrid HF-DFT SCF calculation has been performed for obtaining the most stable conformer. For the most Stable conformer has been made a series of DFT calculations using the B3LYP levels using the 6-31G * basis set.

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Molecular properties of polyvinyl alcohol/ sodium alginate composite

Biointerface Research in Applied Chemistry ◽

10.33263/briac101.734739 ◽

2019 ◽

Vol 10 (1) ◽

pp. 4734-4739

Keyword(s):

Polyvinyl Alcohol ◽

Sodium Alginate ◽

Density Functional ◽

Energy Gap ◽

Heat Of Formation ◽

Thermal Parameters ◽

Basis Set ◽

Lumo Energy ◽

Model Structures ◽

Homo Lumo

Molecular and bimolecular properties are important factors to judge the functionality of polymer/biopolymer composites. Accordingly, molecular modeling is conducted to study the electronic properties of Polyvinyl Alcohol (PVA); Sodium Alginate (SA) as well as their composites. Accordingly, Density functional theory (DFT) at B3LYB level using 6-311/G (d, p) basis set is utilized to study the model structures. Total dipole moment (TDM), HOMO/LUMO energy gap, electrostatic potential (ESP) are calculated at B3LYB level for all studied structures. The results of TDM, HOMO/LUMO energy gap and ESP indicated that the TDM increased, HOMO/LUMO energy gap decreased and electro-negativity increased for the structures under study. Thermal parameters at PM6 are calculated including final heat of formation; free energy; entropy; enthalpy and heat capacity as a function of temperature. Thermal parameters show a variation with changing the site of interaction which indicated that the coordination of PVA/SA is an important factor for describing PVA/SA composite.

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