Electronic properties and dipole polarizability of thiophene and thiophenol derivatives via density functional theory

Oftadeh, Mohsen; Naseh, Sara; Hamadanian, Masood

doi:10.1016/j.comptc.2011.02.003

Cited by 39 publications

(26 citation statements)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Chemical potential, μ is useful for describing physical phenomena and processes, such as phase transitions, nuclear reactions and chemical hardness η signifies the resistance towards the deformation of the electron cloud under small perturbation that encountered during a chemical reaction [24][25][26][27][28]. Another parameter is proposed by Parr [29] is the global electrophilicity, ω contains information about both electron transfer (chemical potential) and stability or hardness.…”

Section: The Global Chemical Indexesmentioning

confidence: 99%

DFT Investigation on the Electronic Properties and Intramolecular Hydrogen Bond of Trans-Cisand Cis-TransMethyl Substituted N-Benzoyl-N’-(2-pyridyl)thiourea

Draman

Yusof

Kadir³

2020

JST

View full text Add to dashboard Cite

Section: The Global Chemical Indexesmentioning

confidence: 99%

DFT Investigation on the Electronic Properties and Intramolecular Hydrogen Bond of Trans-Cisand Cis-TransMethyl Substituted N-Benzoyl-N’-(2-pyridyl)thiourea

Draman

Yusof

Kadir³

2020

JST

View full text Add to dashboard Cite

“…The theoretical definition of chemical hardness has been provided by the density functional theory as the second derivative of electronic energy with respect to the number of electrons N, for a constant external potential V (r) [20]:…”

Section: Theoretical Partmentioning

confidence: 99%

“…Stabilization in energy when the system acquires an additional electronic charge from the environment [18]. On the other word, it can be defined as a measure of energy lowering due to maximal electron flow between donor and acceptor [20].…”

Section: Theoretical Partmentioning

confidence: 99%

Analysis of Optical, Electronic and Spectroscopic properties of (Biopolymer-SiC) Nanocomposites For Electronics Applications

Hashim¹,

Abduljalil

2019

Egypt. J. Chem.

View full text Add to dashboard Cite

I N THIS paper, studying the effect of increase the number of SiC nanoparticles atoms on the optimized geometrical parameters, electronic and spectroscopic properties of polyvinyl alcohol. The studied structures are (PVA)(43Atom), (PVA-SiC)(35 Atom) and (PVA-SiC)(51Atom) nanocomposites. The optimization parameters included both bonds and angles. The electronic and structural properties included the (energy gap, cohesive energy, ionization potential, electron affinity, chemical hardness, chemical softness, electronegativity, electrophilicity and density of states) as well as spectral properties, which included IR and UV-Visible. This study uses Gaussian 0.9 program with help of Gaussian View 0.5 using density function theory (DFT) with local spin density approximation B3LYP level and6-31Gbasis sets. The results showed that the number of atoms has a direct impact on all the properties of the molecules studied. The increase of number of atoms is caused changes in spectral of (PVA) which include shift in some bonds and change in the intensities. These changes attributed to interactions of nanoparticles (SiC) with (PVA). Also, from Ultra Violet and Visible spectrum observed that absorption increases by increasing the number of atoms, this is due to the excitations of donor level electrons to the conduction band at these energies. The energy gap of the nanocomposites reduces from 6.8568 eV for (PVA) to5.0715 eV for (PVA-SiC)(35Atom) and 4.5330 eV for (PVA-SiC)(51Atom). The total energies decreases with the increase the number of atoms forming the nanocomposites. The results showed that the nanocomposites can be used for different applications such as: solar cells, diodes, transistors, sensors, electronics gates, electronics devices.

show abstract

“…and [22].Within the framework of the density functional theory (DFT), one of the global quantities is chemical potential (K), which is measures the escaping tendency of an electronic cloud, and equals the slope of the Energy versus N (number of electrons) curve at external potential (r) [23]:…”

Section: Computational Detailsmentioning

confidence: 99%

Density Functional Theory Calculations for Diaminonaphthalene Molecules group

2019

University of Thi-Qar Journal of Science

View full text Add to dashboard Cite

Theoretical studies for calculating molecular structure parameters of naphthalene and its simplest derivatives with electron-donating groups (di-amino) in different positions were performed using density functional theory (DFT). Based on B3LYP with 6-31(d,p) basis set was used to investigate the effect on the electronic and structure properties for the positional variation of the amino substituents in the naphthalene. The optimized structures, total energies, electronic states, energy gaps, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, dipole moment and dipole polarizability were calculated. The harmonic vibrational frequencies calculated and compared with available experimental data. The results showed a decrease in energy gaps and the presence of the electron-donating groups leads to easy oxidation.

show abstract

Electronic properties and dipole polarizability of thiophene and thiophenol derivatives via density functional theory

Cited by 39 publications

References 27 publications

DFT Investigation on the Electronic Properties and Intramolecular Hydrogen Bond of Trans-Cisand Cis-TransMethyl Substituted N-Benzoyl-N’-(2-pyridyl)thiourea

DFT Investigation on the Electronic Properties and Intramolecular Hydrogen Bond of Trans-Cisand Cis-TransMethyl Substituted N-Benzoyl-N’-(2-pyridyl)thiourea

Analysis of Optical, Electronic and Spectroscopic properties of (Biopolymer-SiC) Nanocomposites For Electronics Applications

Density Functional Theory Calculations for Diaminonaphthalene Molecules group

Contact Info

Product

Resources

About