Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n = 1–4)

Hadi, Hamid; Louis, Hitler; Gber, Terkumbur E.; Ogungbemiro, Festus O.

doi:10.1016/j.heliyon.2023.e20706

Heliyon

2023

DOI: 10.1016/j.heliyon.2023.e20706

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Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n = 1–4)

Hamid Hadi,

Hitler Louis,

Terkumbur E. Gber

et al.

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Cited by 9 publications

References 59 publications

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Thionation‐Induced Enhancement of Optical and Electronic Properties in NDI Molecule for Molecular Electronic Applications: A Computational Study Using DFT/TD‐DFT and QTAIM Theory

Hadi,

Shamlouei

2024

Advcd Theory and Sims

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The study investigates the impact of thionation on N,N'‐di(dodecyl)‐4,5,8,9‐naphthalene diimide (NDI) through computational methods such as density functional theory (DFT/TD‐DFT), quantum theory of atoms in molecules (QTAIM), and Landauer theory (LT). Thionation, involving the replacement of diamide oxygens with sulfurs in NDI, significantly enhances quantum‐electronic/thermoelectric properties. Computational analyzes of energy of frontier orbitals HOMO/LUMO, dipole moment, polarizability, first superpolarizability, UV spectrum, and cohesive energy show the superior performance of the thione structure (M2) compared to the pristine structure (M1). Thionation decreased the energy gap from 01.3 eV (in M1 structure) to 1.87 eV (in M2 structure). The absorption wavelength in the pristine structure (M1) is calculated to be 507 nm, which increased to 1067 nm after thionation (M2). Cohesive energy values for each of M1 and M2 structures are calculated as 12.76 and 12.89 Kcal mol−1, respectively, which indicates the improvement of stability after thionation. After connecting M1 and M2 to gold electrodes (Au‐M1‐Au and Au‐M2‐Au) and applying electric fields, the Au‐M2‐Au structure shows a lower energy gap, lower thermoelectric activity and higher conductivity at field intensities with higher than 140 × 10−4 (a.u.), indicating its use as a field‐effect molecular device (such as molecular wire or molecular switch).

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Thionation‐Induced Enhancement of Optical and Electronic Properties in NDI Molecule for Molecular Electronic Applications: A Computational Study Using DFT/TD‐DFT and QTAIM Theory

Hadi,

Shamlouei

2024

Advcd Theory and Sims

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Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

Timothy,

Okon,

Gber

et al. 2023

ChemistrySelect

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This work focuses on comparative investigation of three different doped surfaces on a nano‐cage C59As, C59Ga and C59Ge to understand their sensitivity and ability to adsorbed uric acid (UA). This is done using the density functional theory (DFT) computation, employing ωB97XD/def2SVP level of theory. After interaction of the surfaces with UA, FMO results reveal that UA@C59As is more reactive with Eg=5.1911 eV and UA@C59Ga is more stable with Eg=5.3304 eV, while UA@C59Ge is relatively reactive and relatively stable with Eg=5.2145 eV. Geometric optimization analysis reveals that UA@C59Ge shows the best interaction with the least adsorption distance (1.9437 Å) and UA@C59Ga shows a relatively good interaction with adsorption distance (1.9674 Å) while UA@C59As reveal the poorest interaction with adsorption distance of (3.6370 Å). The calculated thermodynamic parameters deduced that UA@C59Ga is more stable compared to UA@C59As and UA@C59Ge complexes, due to the fact that the calculated values of ℇ°+ℇZPE, ℇ°+Gcorr, ℇ°+Hcorr and ℇ°+Etot are less negative in compound UA@C59Ga. Negative Eads values of UA@C59As (−0.5968 eV), UA@C59Ga (−1.8798 eV) and UA@C59Ge (−1.1656 eV) were observed from adsorption studies and its sensor mechanism implying an enhanced chemical adsorption was manifested and this indicates the presence of a covalent interaction. Similarly, the result of interaction energy (Eint) reveal UA@C59Ge to have an Eint of 22.3978 eV greater than UA@C59Ga (21.5832 eV) and far greater than UA@C59As (2.4593 eV) there by confirming UA@C59Ga and UA@C59Ge to be strongly interacted. However, all analysis in this work has shown that C59Ge is the best promising biomarker candidate for adsorbing UA, although C59Ga has also demonstrated a good UA adsorption candidate.

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Modeling of Dipeptide Sulfonamides as Anti-Plasmodial Drugs: Synthesis, Characterization, DFT and In Silico Studies

Ekoh,

Timothy,

Asogwa

et al. 2024

Chemistry Africa

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Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n = 1–4)

Cited by 9 publications

References 59 publications

Thionation‐Induced Enhancement of Optical and Electronic Properties in NDI Molecule for Molecular Electronic Applications: A Computational Study Using DFT/TD‐DFT and QTAIM Theory

Thionation‐Induced Enhancement of Optical and Electronic Properties in NDI Molecule for Molecular Electronic Applications: A Computational Study Using DFT/TD‐DFT and QTAIM Theory

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

Modeling of Dipeptide Sulfonamides as Anti-Plasmodial Drugs: Synthesis, Characterization, DFT and In Silico Studies

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