DFT Study of Conformational Analysis, Molecular Structure and Properties of para-, meta- and ortho 4-Methoxyphenyl Piperazine Isomers

Ekincioğlu, Yavuz; Kılıç, Hamdi Şükür; Dereli, Ömer

doi:10.1007/s13538-021-00910-x

Cited by 8 publications

(4 citation statements)

References 25 publications

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“…It is very beneficial for predicting a compound's reactivity to nucleophilic and electrophilic assaults. Intermolecular interaction types can be inferred thanks to MEPs [28,33]. The MEP maps of the substances produced on the density surface are shown in Figure 4.…”

Section: Molecular Electrostatic Potential Mapmentioning

confidence: 99%

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Structural and Electronic Characterization of m-Fluoroaniline and m-Iodoaniline: A Density Functional Theory Study

Ekincioğlu

Kepceoğlu

2023

Preprint

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This study aimed to investigate the electronic and structural characteristics of m-fluoroaniline (MFA) and m-iodoaniline (MIA). Density functional theory (DFT) and CAM-B3LYP/LanL2DZ methods were employed to determine various properties such as the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels, chemical reactivity descriptors, nonlinear optical properties, Mulliken population analysis, molecular electrostatic potential map, thermodynamic properties, and UV-Vis spectral analysis. In addition, the research explored the vertical and adiabatic ionization energy parameters of these molecules by constructing singly charged cation radicals using the same level theory. The obtained results were compared with experimental data from the literature.

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Section: Molecular Electrostatic Potential Mapmentioning

confidence: 99%

“…= 8.6393× 10 -33 esu) and (1 a.u. = 0.1482×10 −24 esu), respectively[27,28]. For MFA and MIA molecules, the computed dipole moment is 3.7061 D and 3.2442 D, respectively.…”

mentioning

confidence: 99%

Structural and Electronic Characterization of m-Fluoroaniline and m-Iodoaniline: A Density Functional Theory Study

Ekincioğlu

Kepceoğlu

2023

Preprint

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“…It can be analyzed thanks to the colors on the MEP maps. The red color corresponds to the most negative electrostatic potential sites (this color can be classified as the region of electrophilic) and the blue color corresponds to the most positive electrostatic potential sites (this color can be classified as the region of nucleophilic) (Alkorta & Perez, 1996;Ekincioğlu et al, 2021;Lengsfield & Yarkony, 1992;Politzer & Murray, 2002).…”

Section: Molecular Electrostatic Potential (Mep) Mapmentioning

confidence: 99%

“…= 0.1482 × 10 −24 esu; and for β, 1a.u. = 8.6393 × 10 −33 esu(de Silva et al, 2005;Ekincioğlu, Kılıç, & Dereli, 2021;Prasad & Williams,…”

mentioning

confidence: 99%

Theoretical Investigation of the Molecular Properties of the Fluoroaniline and Fluoroanisole Isomers

Ekincioğlu

Kepceoğlu

2022

Preprint

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Fluoroanilines and fluoroanisoles are important aromatic compounds and are widely used in the production of pharmaceuticals and agrochemicals. In this work, fluoroaniline and fluoroanisole isomers were investigated theoretically. Molecular structure optimization, conformational analysis, nonlinear optics properties (NLO), frontier molecular orbital (HOMO-1, HOMO/SOMO, LUMO, LUMO+1) energies and chemical reactivity descriptors that are the ionization potentials (vertical and adiabatic), the electron affinity the chemical hardness, softness and the electronegativity, molecular electrostatic potential (MEP), natural bonding orbital (NBO) and UV-Vis spectra were calculated using density functional theory method with B3LYP functional with 6-311++G (d, p) basis set. Also, vertical and adiabatic ionization energy parameters were investigated by constructing the singly charged cation radicals.

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Analysis of the nonlinear optical properties, vibrational spectra, DFT method and photovoltaic performance of cyanidin-3-rutinoside chloride

Sarıkaya,

Ekincioğlu,

Bahçeli

et al. 2024

Opt Quant Electron

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This study aims to identify a cyanidin-3-rutinoside chloride that exhibits both photovoltaic performance and nonlinear optical properties, which may be utilized in the field of optoelectronics. Prior to investigating these properties, the stable structure must be determined. For this purpose, its conformational analysis is performed by the Molecular Force Field method with the spartan program. The exact nature of the stable configuration has been ascertained by empirical evidence. The energy of the stable configuration is -1654184.76 kcal/mol, and its dipole moment is 9.94 Debye. Cyanidin-3-rutinoside chloride has been investigated using experimental FT-IR and Raman spectroscopies. Meanwhile, the DFT method at the B3LYP/6-311 + + G(d, p) level was employed in order to study the simulated FT-IR and Raman spectra, the HOMO-LUMO analysis, the molecular electrostatic potentials (MEP), and the non-linear optical (NLO) characteristics of the title molecule. The HOMO and LUMO energies are − 6.45 and − 3.64 electron volts (eV), respectively, with a gap value of 2.81 eV. Additionally, the title compound’s open-circuit voltage, the transition density matrix light-harvesting efficiency, driving force, and binding energy were calculated with by taking photovoltaic cell properties into account. Furthermore, investigations of hole reorganization energy, electron reorganization energy, and total reorganization energy were carried out at the B3LYP/6-31G(d, p) level for the cyanidin-3-rutinoside chloride of interest. In addition, density of state calculations and NBO were made at the B3LYP/6-31G(d, p) level. We calculated the following values for LHE, $$\:{V}_{oc}$$, $$\:{{\Delta\:}\text{G}}_{\text{i}\text{n}\text{j}\text{e}\text{c}\text{t}}$$, $$\:{E}_{b}$$, $$\:{\lambda\:}_{h}$$, $$\:{\lambda\:}_{e}$$ and $$\:{\lambda\:}_{total}$$ : 0.06, 2.45 eV, 0.20 eV, 0.56 eV, 0.50 eV, 0.57 eV and 1.06 eV, respectively.

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DFT Study of Conformational Analysis, Molecular Structure and Properties of para-, meta- and ortho 4-Methoxyphenyl Piperazine Isomers

Cited by 8 publications

References 25 publications

Structural and Electronic Characterization of m-Fluoroaniline and m-Iodoaniline: A Density Functional Theory Study

Structural and Electronic Characterization of m-Fluoroaniline and m-Iodoaniline: A Density Functional Theory Study

Theoretical Investigation of the Molecular Properties of the Fluoroaniline and Fluoroanisole Isomers

Analysis of the nonlinear optical properties, vibrational spectra, DFT method and photovoltaic performance of cyanidin-3-rutinoside chloride

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