Computational studies of reactivity descriptors, electronic and nonlinear optical properties of multifunctionalized fullerene ylide with acetylsalicylic acid

Njeumen, Christian Aimé; Ejuh, Geh Wilson; Assatse, Y. Tadjouteu; Kamsi, R.A. Yossa; Ndjaka, J.M.B.

doi:10.1007/s00894-021-04785-2

Cited by 7 publications

(2 citation statements)

References 41 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[ 35 ] The electrophilic index (ω) indicates the stabilization energy of a molecular system at the time of reception of electrons from the environment, and a low or high parameter of ω means a good nucleophilic or electrophilic molecule, respectively. [ 36 ] According to this statement, the title compound have the electrophilic value is 0.10 eV, which is a nucleophilic compound due to presence of low electrophilic value.…”

Section: Resultsmentioning

confidence: 99%

DFT, Molecular Docking, Energy‐Framework, In‐silico ADME Analysis of 2,6‐Diamino‐4‐chloropyrimidine–succinic Acid (2/1)

Chakkarapani,

Madhukar,

Venkatachalam

2023

Cryst. Res. Technol.

View full text Add to dashboard Cite

Computational modelling and simulation have made it possible to considerably advance in the exploration of conformational and dynamical features of the desired compound. It not only assists in the interpretation of the experimental result, but also to provide insights about the internal motions of the molecule at the atomic level. In this work, Density Functional Theory calculations are performed to replicate the experimental electronic structure of 2C4H5ClN4.C4H6O4, and its nature is discussed in detail. The B3LYP/6‐311++G(d,p) basis set applied to evaluate the optimal structure characteristics resulted in revealing the corresponding chemical, physical, and biological properties of the molecule. The energy exchange between the contributor and receiver are examined by Natural Bond Orbital analysis. Based on frontier molecular orbitals analysis, the obtained minimum energy gap (0.199 eV) value ensures the stability of the title compound. The molecular electrostatic potential mapping predicts the electrophilic and nucleophilic charge distributions on the molecule. The 3D topology of the crystal packing is analyzed and interpreted via the energy‐framework simulation studies using CystalExplorer software. Through the In‐silico‐ADME calculations, the drug‐likeness and physicochemical properties of the molecule is predicted. Furthermore, the molecular docking studies are used to determine the bioactivity and anti‐diabetic properties of the title compound.

show abstract

Section: Resultsmentioning

confidence: 99%

DFT, Molecular Docking, Energy‐Framework, In‐silico ADME Analysis of 2,6‐Diamino‐4‐chloropyrimidine–succinic Acid (2/1)

Chakkarapani,

Madhukar,

Venkatachalam

2023

Cryst. Res. Technol.

View full text Add to dashboard Cite

show abstract

“…The electrophilicity index has been used for more than two decades to help understand the reactivity of molecular systems, accompanying the study of electronic properties and reactivity in countless theoretical and experimental works [22][23][24][25][26][27][28][29][30][31][32][33]. Furthermore, the concept of electrophilicity index has been extended for the modeling of dynamic processes, incorporation of excited states, confined environment simulation, spin and temperature dependent situations, among others.…”

Section: Introductionmentioning

confidence: 99%

Electrophilic descriptor from third‐order Taylor expansion: The role of hyperhardness

Figueredo,

Quintero

2024

Int J of Quantum Chemistry

View full text Add to dashboard Cite

In this study, we introduce a novel definition for the electrophilic descriptor. Following the proposal of other researchers, the foundation of our approach lies in expanding the change in the energy of an electronic system using a third‐order Taylor series, leading to the integration of hyperhardness into the formulation of the electrophilic descriptor. To validate our results, we conducted a comparative analysis of reactivity sequences among 35 electrophilic systems with known reactivities, as reported in external experimental studies. The electrophilic descriptor demonstrated a remarkable ability to accurately replicate the relative reactivities of the compounds under consideration, surpassing predictions based solely on the electrophilicity index. These findings underscore the significance of incorporating hyperhardness as a crucial reactivity descriptor. Additionally, our study provides interesting insights into the interpretation of this concept.

show abstract

Doping of some corannulenes of general formula C5n2H5n (n = 2,3,4) with boron–nitride (B–N) units at the rim position: applications in electronics, optoelectronics and nonlinear optics devices

et al. 2023

View full text Add to dashboard Cite

Computational studies of reactivity descriptors, electronic and nonlinear optical properties of multifunctionalized fullerene ylide with acetylsalicylic acid

Cited by 7 publications

References 41 publications

DFT, Molecular Docking, Energy‐Framework, In‐silico ADME Analysis of 2,6‐Diamino‐4‐chloropyrimidine–succinic Acid (2/1)

DFT, Molecular Docking, Energy‐Framework, In‐silico ADME Analysis of 2,6‐Diamino‐4‐chloropyrimidine–succinic Acid (2/1)

Electrophilic descriptor from third‐order Taylor expansion: The role of hyperhardness

Doping of some corannulenes of general formula C5n2H5n (n = 2,3,4) with boron–nitride (B–N) units at the rim position: applications in electronics, optoelectronics and nonlinear optics devices

Contact Info

Product

Resources

About