DFT Study of Monochlorinated Pyrene Compounds

AlShamaileh, Ehab

doi:10.4236/cc.2014.23006

Cited by 9 publications

(3 citation statements)

References 17 publications

(19 reference statements)

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“…On the whole isolated pyrene in acetone appears to have the largest value of and hence is the most stable. Our calculated value ΔE ( ) for isolated pyrene in acetone is more closer with experimental value of (Ehab, 2014). The values are in the range of isolated pyrene 4-chloropyrene 1-chloropyrene in each of the corresponding gaseous state and solvent.…”

Section: Structural Parameterssupporting

confidence: 83%

Solvent Effects on the Electronic Structure and Non-Linear Optical Properties of Pyrene and Some of Its Derivatives Based on Density Functional Theory

Gidado¹,

Taura²,

Musa³

2021

FJS

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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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Section: Structural Parameterssupporting

confidence: 83%

Solvent Effects on the Electronic Structure and Non-Linear Optical Properties of Pyrene and Some of Its Derivatives Based on Density Functional Theory

Gidado¹,

Taura²,

Musa³

2021

FJS

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“…Koopman's theorem for closedshell molecules can be used to compute the various global chemical reactivity descriptors in different types of solvents. Mulliken population analysis, Fukui functions, and thermodynamic parameters can be computed and discussed [19][20][21][22][23][24][25][26] .…”

Section: Methodsmentioning

confidence: 99%

Theoretical Study for Chemical Reactivity Descriptors of Tetrathiafulvalene in gas phase and solvent phases based on Density Functional Theory

Shahab

Husain

2021

PJBAS

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The aim of the study is to investigate the effects of solvent polarity on the frontier molecular orbitals energy gap and global chemical reactivity of Tetrathiafulvalene in order to understand the stability and reactivity of Tetrathiafulvalene in a different solvent medium. Density functional theory with (B3LYP/6-311++G) basis set was used to perform a variety of calculations in both the gas and solvent phases. Besides dipole moment, Mulliken charge distribution, and thermodynamic properties were calculated in five solvent phases namely (water, acetone, Tetrahydrofuran (THF), Carbon tetrachloride (CCl4), and benzene). The calculations were carried out using the Gaussian 09 software, and the results showed that the solvents have an effect on the optimized parameters. Moreover, Mulliken population analysis, and local reactivity as Fukui Functions (FFs) from the natural bond orbitals (NBO) charges are computed to understand the electrophile, nucleophile region, and chemical activity of the title molecule. The dipole moment in gas phase and solvent medium is 0.00 Debye. Also, it was observed that the global chemical reactivity parameters change depending on the molecular structure and polarity of the solvents. Tetrathiafulvalene molecule was observed to have greater stability (low reactivity) in the water solvent with an EHOMO-ELUMO energy gap of 3.946 eV while it has higher reactivity (low stability) in the gas phase with EHOMO-ELUMO energy gap of 3.872eV. finally, this result indicates that Tetrathiafulvalene is an excellent candidate for future studies of semiconductor and optoelectronic materials.

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“…Moreover, the ab initio calculations with the inclusion of correlation effect at least at the MP2/6-31G* level of theories have been found successfully in some cases. The applications of correlated ab initio methods are limited for small molecules, and the Moller-Plesset perturbation theory (MPn) can be used for medium size molecules [6] [7].…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigations on the π-π Stacking Interactions in Phenol-Water Complexes

Sharma

Bezbaruah

Ali

et al. 2018

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Non covalent interactions are quite common in all kinds of π-systems, such as π-π interactions, long range/short range van der waal force of interactions, ion-π interactions etc. Ab initio calculations are well established and account well for the experimental long range interaction energies for small clusters of aromatic molecules and most of the calculations were carried out using the MPn methods. If a reasonably large basis set is used to calculate the stacking interaction energies for a cluster (dimer, trimer etc.) of aromatic molecules then the electron-electron correlation energy may be properly calculated.Moreover, ab initio calculations for aromatic π-systems show that the calculated stacking interaction energies highly depend on the basis set used and the electron correlation energy. In this investigation, the electron correlation of the stacked hydrated phenol systems has been accounted at MP2 level of calculations. We have calculated the π-π stacking interaction energies of the hydrated phenolic systems with different conformations.

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DFT Study of Monochlorinated Pyrene Compounds

Cited by 9 publications

References 17 publications

Solvent Effects on the Electronic Structure and Non-Linear Optical Properties of Pyrene and Some of Its Derivatives Based on Density Functional Theory

Solvent Effects on the Electronic Structure and Non-Linear Optical Properties of Pyrene and Some of Its Derivatives Based on Density Functional Theory

Theoretical Study for Chemical Reactivity Descriptors of Tetrathiafulvalene in gas phase and solvent phases based on Density Functional Theory

Theoretical Investigations on the π-π Stacking Interactions in Phenol-Water Complexes

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